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8@,E}t:}u4D$<$OkEE}tj$%E}u<$k&E@D$$jDžM E 8EE 8EE 8@,EE$yu+|$bjDž EЉD$E؉D$E$9M؍ f.ztE D$$i}u5D$$iDž4 $iEЉD$EȉD$E$W8Mȍ f.ztDE D$D$<$5iDž }tvEЉD$ED$E$7M f.ztDE D$D$<$hDž& }dMȍ f.wM؍ f.w.Mȍ f.whM؍ f.wQD$|$ h$hDžq M؍Lf(fTX,MȍLf(fTX,ЙE}M؍Lf(fT,MȍLf(fT,ЙD$MȍLf(fT,D$M؍Lf(fT,D$ M؍Lf(fTD$$f}t5D$$fDž }~< \KD$ E D$ED$<$DDD$]$,?uUDD$x$iuEHD$RDRT$$gEH$HEEuEEE؃}~]E$aEED$E$=}tE@ED$E$E@0ED$E$$UE@⍀>PX(⍀(P__dyld_mod_term_funcs__dyld_make_delayed_module_initializer_calls__dyld_image_count__dyld_get_image_name__dyld_get_image_header__dyld_NSLookupSymbolInImage__dyld_NSAddressOfSymbollibobjc__objcInitThe kernel support for the dynamic linker is not present to run this program. %cFATAL ERROR---------------------------------------- basics.c%cFATAL: In file [%s], line %d %cFATAL: Message: Bus error. %c %cABORTING. Segmentation violation. '-' embedded in number %s non-digit in %s usedUSEDThis is a buffer at the end of the object to check for overwritesIn FREE or REALLOC with a BAD memory block! Dumping unreleased memory +MEMORY ERROR!!!! A memory block has been corrupted! Last memory operation before error in: %15s:%5d Memory op. that discovered error in : %15s:%5d -------------------- Corrupted block malloc'd in: %s:%d size: %ld Header= |%s| Trailer=|%s| NOTE: Header must be the same as Trailer!!!!! ------------------------ The preceding memory block is: malloc'd in: %s line: %d size: %ld This is the first memory block. Block malloc'd in: %s:%d size: %ld Could not malloc: %s In DebugRealloc, MEMORY CORRUPTION!, block not found!Could not malloc in REALLOC: %s FREEfreeNow this is free also and will be free until it is malloced againIn DebugFree, MEMORY CORRUPTION!, Memory block could not be found!!!!!TURNING ON MESSAGES FROM: <%s> TURNING OFF MESSAGES FROM: <%s> %s ------ Reading MESSAGEON environment variable. MESSAGEONHOME~: Could not get HOME from environment %s: Could not get from password file: %s Limit reached on include directories - can't add dir %s: %s %s: not a directory %s Reading from standard input. %s is a directory Could not open file %s: %s ./%s/Opening %s: %s not foundsystem errorMalloc: %sRealloc: %siCurrentPrintSink == -1 Illegal print sink handle: %d, must be in [0..%d] Unused print sink: %d Exhausted Print Sink Stack Underflow in Print Sink Stack %sIllegal print string callback!ERROR: Klass mismatch in file: %s line: %d Object is NULL! Object is not NULL but of unknown type. sysdepend.copendir(%s): %s .Could not get working path Path name %s is too long!varArray.c iVarArrayPointerToIndex: VARARRAY or Data is NULL iVarArrayElementSize: VARARRAY is NULL PVarArrayIndex: VARARRAY is NULLvaVarArrayCreate: not enough memory VarArrayDestroy: VARARRAY is NULL VarArrayAdd: VARARRAY is NULL VarArrayCopy2: VARARRAY is NULL VarArrayCopy2: header sizes different VarArrayInsertBeforeMore: VARARRAY is NULL VarArrayInsertBeforeMore: position=%d VarArrayDelete: VARARRAY is NULL VarArrayDelete: position=%-5d num=%-5d count=%-5d VarArraySetSize: VARARRAY is NULL VarArraySetSize: elements=%5dAttempting to access an invalid VARARRAY (%s line %d).Attempting to access a no-data VARARRAY (%s line %d).Attempted to access element: %d in a VARARRAY of size: %dCopyright (C) 1991, 1992, 1993, Chris Thewalt *** Error: tl_getline(): not interactive, use stdio. *** Error: minimum screen width is 21 *** Error: tl_getline(): input buffer overflow *** Error: hist_save() failed on malloc avltrees: repeat count exceeded avltrees: out of memory create_index 'dup'=%d: programming error create_index 'keylength'=%d: programming error %80sUNKNOWN: ??%-6.6s??%6 %5d %4s%c%3s %c%4d%c %7d%7d%7d%7d%7d%7dANISOU%5d %-4s%C%-3s %C%4d%C %7d%7d%7d%7d%7d%7d%6 %5d %4s%c%3s %c%4d%c %8f%8f%8f%6f%6f %3dATOM %5d %-4s%C%-3s %C%4d%C %8.3f%8.3f%8.3f%6.2f%6.2f %3D%9 %c%60sAUTHOR %C%-60sCOMPND %C%-60s%6 %5d%5d%5d%5d%5d%5d%5d%5d%5d%5d%5dCONECT%5d%5D%5D%5D%5D%5D%5D%5D%5D%5D%5D%6 %9f%9f%9f%7f%7f%7f %11s%4dCRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4dEND%8 %2d %3s %2d%c%51sFORMUL %2D %-3s %2D%C%-51s%7 %3d %59sFTNOTE %3D %-59s%10 %40s%9s%3 %4sHEADER %-40s%-12s%-4s%7 %3d %3s %3s %c %4d%c %3s %c %4d%c%2d%30sHELIX %3D %3s %-3s %C %4d%C %-3s %C %4d%C%2d%-30s%7 %3s %c%4d%c %5d%5 %40sHET %-3s %C%4d%C %5d %-40sHETATM%5d %-4s%C%-3s %C%4d%C %8.3f%8.3f%8.3f%6.2f%6.2f %3DJRNL %C%-60s%10 %5d%5d%5d%5d%5d%5d%5d%5d%5d%5d%5d%5dMASTER %5d%5d%5d%5d%5d%5d%5d%5d%5d%5d%5d%5d%5 %d %3d%10f%10f%10f%5 %10f %2dMTRIX%d %3d%10.5f%10.5f%10.5f %10.5f %2D%8 %2d %9s %4s%6 %4s %4s %4s %4s %4s %4s %4s %4sOBSLTE %2D %-9s %-10s%-5s%-5s%-5s%-5s%-5s%-5s%-5s%-4s%5 %d%4 %10f%10f%10f%5 %10fORIGX%d %10.5f%10.5f%10.5f %10.5fREMARK %3D %-59s%7 %3d%2d %9s %7s %c%7 %31sREVDAT %3D%2D %-9s %-7s %c %-31sSCALE%d %10.5f%10.5f%10.5f %10.5f%6 %4d %c %4d %3s %3s %3s %3s %3s %3s %3s %3s %3s %3s %3s %3s %3sSEQRES%4d %C %4d %-4s%-4s%-4s%-4s%-4s%-4s%-4s%-4s%-4s%-4s%-4s%-4s%-3s%6 %4d %3s%2d %3s %c%4d%c %3s %c%4d%c%2d %4s%3s %c%4d%c %4s%3s %c%4d%cSHEET %4D %3s%2d %-3s %C%4d%C %-3s %C%4d%C%2d %-4s%-3s %C%4D%C %-4s%-3s %C%4D%CSIGATM%5d %-4s%C%-3s %C%4d%C %8.3f%8.3f%8.3f%6.2f%6.2f %3DSIGUIJ%5d %-4s%C%-3s %C%4d%C %7D%7D%7D%7D%7D%7D%7 %3d %3s %2d %3s %c%4d%c %3s %c%4d%c %3s %c%4d%c %3s %c%4d%cSITE %3d %3s %2d %-3s %C%4D%C %-3s %C%4D%C %-3s %C%4D%C %-3s %C%4D%CSOURCE %C%-60sSPRSDE %2D %-9s %-10s%-5s%-5s%-5s%-5s%-5s%-5s%-5s%-4s%7 %3d %3s %c %4d%c %3s %c %4d%c%4 %30sSSBOND %3D %3s %C %4d%C %3s %C %4D%C %-30s%6 %5d%6 %3s %c%4d%cTER %5d %-3s %C%4d%C%7 %3d %3s %3s %c%4d%c %3s %c%4d%c%4 %30sTURN %3D %3s %-3s %C%4d%C %-3s %C%4d%C %-30s%7 %3d%10f%10f%10f%30sTVECT %3D%10.5f%10.5f%10.5f%-30s%4 %2s%66sUSER%-2s%-66s%9 %5dMODEL %5dENDMDLtomuthnisomprysonend ndmtnoormetaeadet elirnltriastodebslrigemaevdalqreetegaguurrsbournvecer ser%6 %6d%4s%c%3s %c%4d%c %8f%8f%8f%6f%6f %3d%6 %5d %4s%c%3s %c%5d%c %8f%8f%8f%6f%6f %3d%6 %6d%4s%c%3s %c%5d%c %8f%8f%8f%6f%6f %3dATOM %6d%-4s%C%-3s %C%4d%C %8.3f%8.3f%8.3f%6.2f%6.2f %3DATOM %5d %-4s%C%-3s %C%5d%C %8.3f%8.3f%8.3f%6.2f%6.2f %3DATOM %6d%-4s%C%-3s %C%5d%C %8.3f%8.3f%8.3f%6.2f%6.2f %3DTERunknown pdb record #%d%-72.72s%-4.4s%04d %-72.72s%-4.4s%4d zMatrix.cCould not optimize! dF1 = %lf, dF2 = %lfdX = %lf steps=%dsort.cbag.cBag elt count=%d hash.cHASH_TABLE %d elements [%3d] = %s %s [%3d] = NULL DICTIONARYdictionary.cDictionary with %d elements. %40s = %lX database.c%c%s %d|An error occured in line: %d Message: %s ! singlearraytableintdblstr!%s %s %sUnknown modifierUnknown entry typeTried to parse:%s: as a headerWARNING: Nonunique entry in database: %s found %d%lg %d 0.0 %lf %lE %cUnknown value type: %d %s.%dwCould not open scratch file Database compaction failed: renaming %s to %s: %s r+ Database compaction failed r Creating %s w+Illegal database open mode The DATABASE has the wrong access mode.DATABASE is read-only!Illegal read of sequential file after a writeWhen PUTing into a DATABASE there must be a MODIFIER!When PUTing into a DATABASE there must be a TYPE!Illegal table type!Too many prefixes on stackToo many POPs from prefix stacknVector.cNVECTOR length=%d ---[%d] = %lf ring.cRingAfterAdd() no PAfter RingAfterAdd() no PBefore %lf%c%s displayer.cDISPLAYER could not find callback/data pair bad dDisp->dNext pointer Too many DisplayerReleaseUpdates called. programmer error - TurnOffDisplayerUpdates assoc.c : %s: atom.cThe atom does not contain that bondATOM Normal Perturbed Name: %-5s %-5s Type: %-5s %-5s Charge: %6.4f %5.3f Polarization: %6.4f %5.3f Element: %-5s (not affected by pert) Name: %-5s Type: %-5s Charge: %6.4f Polarization: %6.4f Element: %-5s Atom flags: (decimal %ld hex 0x%lx) posfxd %c posblt %c posdrwn %c selected %c pert %c notdisp %c touched %c posknwn %c internal %c needsmin %c needsbuild %c Atom position: %lf, %lf, %lf Atom velocity: %lf, %lf, %lf NO BONDS Bonded to %s by a single double triplen aromatic ???? bond. Number of internals = %d atom container is null %s<%s>HWBond: maximum coordination exceeded on %s Bond: Maximum coordination exceeded on %s -- setting atoms pert=true overrides default limits ATOMS NOT BONDED: %s %s bondAtomProblem found Can't make temp bond - out of bonds for %s There is no bond!FATAL: Atom %s does not have a type. WARNING: Atom %s has a perturbation type, but no name. but no perturbation type. WARNING: Atom %s has a perturbation name,%sBreaking bond: %s - %s AtomIAmBeingRemoved should NEVER be called! chargeperttruefalsepert: expected 'true' or 'false' pertChargenamepertNametypeelementUnknown element: %s pertTypepositionIllegal vector %s: non-existent attribute for an atom. There is an illegal bond typebyteArray.cBYTEARRAY size: %d BYTEARRAY= |%s| collection.cUnknown COLLECTION sub-class Attempting to loop over invalid collection id: %dCannot duplicate unknown COLLECTION subclass id: %dcontainer.cIllegal to create raw CONTAINERsERROR, can't create unknown CONTAINER id:%dIllegal to destroy raw CONTAINERsAttempting to destroy CONTAINER with id:%cAttempt to describe a raw CONTAINERAttempting to describe CONTAINER with id:%dCan not ResetPointers for unknown class id: %dSkipping atom w/ unknown positionContainerCenterAt(): %s: %s:%s %c<%s %d>!NULL!Attempt to test a raw CONTAINERAttempting to check CONTAINER with id:%cAttempt to inform a raw CONTAINERAttempting to inform CONTAINER with id:%cAttempt to set an attribute of a raw CONTAINERAttempting to change attribute of unknown OBJEKT ID:%cinternal.cIllegal type of INTERNALInternal chirality. Atom1=%s Internal bond length. Atom2=%s Internal bond angle. Atom3=%s Internal torsion angle. Atom4=%s Internal improper angle. Internal undefined coordinate. Ring with %d atoms Unknown INTERNALInternal value=%lf The ATOM did not contain the INTERNALlist.cList size=%d --End of list llListLoop called with NULL list loop.cAttempt to define LOOP over NULLmolecule.cMOLECULE name: %s MOLECULE sequence number: %d Contents: Interrupted %s: non-existent attribute for a molecule. Molecule attributes: name oDouble.c%lf oInteger.c%d oString.cSTRING (with no reference): '%s' A raw OBJEKT is being created!! objekt.cUnknown object type=%d being created with size %d!A raw OBJEKT is being destroyed!Unknown object type=%c/%d addr 0x%x being destroyed!Unknown object type=%s being copied!--NULL-- OBJEKT Unknown object id=%c being described!A raw OBJEKT is being duplicated!!Unknown object id=%c being duplicatedObjectUnitMoleculeResidueAtomAssociationCollectionListByteArrayInternalParameterSetStringDoubleInteger?? Unknown type ??The value must be of the type: %s ?parmSet.cIllegal number of wildcards (0-3) got: %d no name assignedPARMSET is NULL => deleting all parameter tables from dbase parm.atomsparm.bondsparm.anglesparm.torsionsparm.hbondsdescepolarmasshybridtype2type1r0kbtype3t0kttype4p0kpnparm.torsionOrdersba0123PARMSET --Atoms --None def=0%8.2lf %4s Mass=%8.2lf Polar=%s E = %8.2lf R=%8.2lf Element=%s Hybrid= Sp%d Desc:%s --Bonds %4s - %4s Kb=%8.2lf R0=%8.2lf Desc:%s --Angles %4s - %4s - %4s Kt=%8.2lf T0=%8.2lf Desc:%s --Torsions %4s - %4s - %4s - %4s Kp=%8.2lf N=%d P0=%8.2lf Order: %s Desc:%s --Impropers --HBonds %4s - %4s A=%8.2lf B=%8.2lf Desc:%s Could not order atoms, could not find 0th type: %s Could not order atoms, could not find 1st type: %s Could not order atoms, could not find 3rd type: %s WARNING - using default atom values (NOELEMENT) ??WARNING - using default bond values (0) WARNING - using default angle values (0) WARNING - using default torsion values (0) WARNING - using default improper torsion values (0) WARNING - using default hbond values (0) %s %s %s %s %d %f %f %s %s %d %s %s %s %s %d %f %f %s residue.cRESIDUE name: %s !!!This is an unknown residue! RESIDUE sequence number: %d RESIDUE PDB sequence number: %d Type: %s Solvent imaging atom: None. Connection atoms: Connect atom %d: %s No improper torsions Improper torsions: Connection %d is not usedWarning: Unknown residue: %s There is no atom in residue: %s with the name: %s. --- No bond could be made to the missing atom. undefinedsolventproteinnucleicsaccharideUNKNOWN RESIDUE TYPE NAME!Reseting connect#%d in %s The only thing that can be removed is ATOMs %s: no such connect atom SetResidueConnect: not a residue SetResidueConnect: not an atom %s must contain %s. The residue type must be a string. Illegal residue type (%s). restypeimagingAtom%s: non-existent attribute for a residue. Residue attributes: restype, name, imagingAtom Checking for bond parameters. Could not find bond parameter for: %s - %s No bond parameter for: %s - %s Checking for angle parameters. Could not find angle parameter: %s - %s - %s Can't find angle parameter: %s - %s - %s EPunit.cUnit is NULL! OWUNIT name: %s nullHead atom: %s Tail atom: %s Periodic box: %10.5lf, %10.5lf, %10.5lf Solvent cap origin:%10.5lf, %10.5lf, %10.5lf radius:%10.5lf Restraint BOND: %s - %s Kr=%lf R0=%lf Restraint ANGLE: %s - %s - %s Kt=%lf T0=%lf Restraint TORSION: %s - %s - %s - %s Kt=%lf T0=%lf N=%lf Atom groups: Group: %s %s (empty group) UNIT: %s does not have a tail atom. UNIT: %s does not have a head atom. Joining %s - %s Starting new chain with %s One sided connection. Residue: %s missing connect%d atom. Parameter file was not saved. UNITs should never be removed from anything!Removed all restraints that contained the atom. The UNIT must contain %s. Illegal box definition. headtailboxcap%s: %s is a non-existent attribute for a unit. Unit attributes: head, tail, restype, box, cap, name connect -- 'connectX' is used for residues, e.g. %s.1 WARNING: There is a bond of %lf angstroms between: ------- %s and %s ERROR: The unperturbed charge of the unit: %lf is not integral. WARNING: The unperturbed charge of the unit: %lf is not zero. ERROR: The perturbed charge: %lf is not integral. WARNING: The perturbed charge: %lf is not zero. There are missing parameters. Missing parameters have been added to the PARMSET. --------------------- %s %d %s %s -------------------------------- using nonstandard tree type '4' (%s: unexpected coordination 4 - %s) using nonstandard tree type '5' (%s: unexpected coordination 5 - %s) using nonstandard tree type '6' (%s: unexpected coordination 6 - %s) using tree type 'X' (%s: unexpected coordination %d - %s) unit.childsequenceatomsatomspertinfopositionsvelocitiesboundboxsolventcapconnectivityrestraintsresiduesresiduesPdbSequenceNumberresidueconnectmoleculeshierarchygroupNamesgroupAtoms Unit has no atoms! chgelmntseqflagsresxtypexptypepnamepchgpelmntptypexzyxatom2xatom1xx0kxatom4xatom3ximagingxstartatomxchildseqc6xc5xc4xc3xc2xc1xseqnumbelowtypeabovetypebelowxabovexatomIndexgroupIndexpertparmxparmxbondsanglestorsionsFor atom: %s Could not find type: %s Could not find perturbed type: For atom: %s type %s %s %s unitio.c1-4 torsions: cannot add key %d %d unexpected index error Rebuilding bond parameters. Building bond parameters. ?? null Rebuilding angle parameters. Building angle parameters. reduced params_____properimproperBuilding %s torsion parameters. 1-4: cannot add bond %d %d or angle ('square' bond) duplicates bond ('triangular' bond)1-4: angle %d %d %s %s ** No torsion terms for %-s-%-s-%-s-%-s ** Warning: No sp2 improper torsion term for %-s-%-s-%-s-%-s atoms are: %s %s %s %s ProperImproper*** %s torsion parameters missing *** atom names: %-s-%-s-%-s-%-s atom types: %-s-%-s-%-s-%-s =pert=> %-s-%-s-%-s-%-s Please add a dummy parameter of multiplicity %d non-for the %spert types to your parameter set. 1 - e.g. %-s-%-s-%-s-%-s %s 0.0 0. %d. individually in gibbs.)single torsion, and each is perturbedtorsional potentials may apply to a(This is because multiple%s %s %s %s %s - %s - %s - %sadd_key() impropers old PREP-specified impropers: %s: %.4s %.4s %.4s %.4s --Impropers: %d %s s total %d improper torsion%s applied %d improper torsions in old prep form Checking Unit. Failed to generate parameters warning and error -- ignoring the %s%s%s%s%s. Building topology. The UNIT must be in NORMAL mode!Building atom parameters. Illegal restraint type!Regenerating proper and improper torsions. Building H-Bond parameters. Illegal RESTRAINT type loaded %s: no atoms %s: connect0 not defined %s: connect1 not defined Not Marking per-residue atom chain types. Marking per-residue atom chain types. add_key() residue chain (Residues lacking connect0/connect1 - these don't have chain types marked: res total affected %s %d ) -1-%-80s%FLAG TITLE%FORMAT(20a4)%FLAG POINTERS%FORMAT(10I8)-2-%8d Restraints: Bond %d Angle %d Torsion %d (no restraints) -3-%FLAG ATOM_NAME%-4s-4-%FLAG CHARGE%FORMAT(5E16.8)%16.8lE-5-%FLAG MASS-6-%FLAG ATOM_TYPE_INDEX-7-%FLAG NUMBER_EXCLUDED_ATOMS-8-%FLAG NONBONDED_PARM_INDEX-9-%FLAG RESIDUE_LABEL%FLAG RESIDUE_ID%FORMAT(10a8)%-8s-10-%FLAG RESIDUE_POINTER-11-%FLAG BOND_FORCE_CONSTANT-12-%FLAG BOND_EQUIL_VALUE-13-%FLAG ANGLE_FORCE_CONSTANT-14-%FLAG ANGLE_EQUIL_VALUE-15-%FLAG DIHEDRAL_FORCE_CONSTANT-16-%FLAG DIHEDRAL_PERIODICITY-17-%FLAG DIHEDRAL_PHASE-18-%FLAG SOLTY-19-%FLAG LENNARD_JONES_ACOEF-20-%FLAG LENNARD_JONES_BCOEF-21-%FLAG BONDS_INC_HYDROGEN-22-%FLAG BONDS_WITHOUT_HYDROGEN-23-%FLAG ANGLES_INC_HYDROGEN-24-%FLAG ANGLES_WITHOUT_HYDROGEN-25-%FLAG DIHEDRALS_INC_HYDROGEN-26-%FLAG DIHEDRALS_WITHOUT_HYDROGEN-27-%FLAG EXCLUDED_ATOMS_LIST-28-%FLAG HBOND_ACOEF-29-%FLAG HBOND_BCOEF-30-%FLAG HBCUT-31-%FLAG AMBER_ATOM_TYPE-32-%FLAG TREE_CHAIN_CLASSIFICATIONM E S B 3 4 5 6 X BLA-33-%FLAG JOIN_ARRAY-34-%FLAG IROTAT-35A-%FLAG SOLVENT_POINTERS%FORMAT(3I8)-35B-%FLAG ATOMS_PER_MOLECULE-35C-%FLAG BOX_DIMENSIONS-35D-%FLAG CAP_INFO-35E-%FLAG CAP_INFO2%FLAG RADIUS_SET%FORMAT(1a80)Bondi radii (bondi)amber6 modified Bondi radii (amber6)modified Bondi radii (mbondi)H(N)-modified Bondi radii (mbondi2)Unknown radius set (leap needs to be modified!)%FLAG RADIIWARNING: Unbonded Hydrogen atom %s in %s. Cannot determine the requested GB radius for this atom. Writing the unmodified Bondi GB radius. %FLAG SCREEN-36A-%FLAG PERT_BOND_ATOMS-36B-%FLAG PERT_BOND_PARAMS-36C-%FLAG PERT_ANGLE_ATOMS-36D-%FLAG PERT_ANGLE_PARAMS-36E-%FLAG PERT_DIHEDRAL_ATOMS-36F-%FLAG PERT_DIHEDRAL_PARAMS-36G-%FLAG PERT_RESIDUE_NAME-36H-%FLAG PERT_ATOM_NAME-36I-%FLAG PERT_ATOM_SYMBOL-36J-%FLAG ALMPER-36K-%FLAG IAPER-36L-%FLAG PERT_ATOM_TYPE_INDEX-36M-%FLAG PERT_CHARGE%FLAG POLARIZABILITYTotal atoms with default polarization=0.0: %d of %d %FLAG PERT_POLARIZABILITYTotal pert atoms with default polarization=0.0: %d of %d %6d%12.7lfiMaxAoms (2) %i %5d %-3d %-4s %-4s %c %f %f %f %f %-4s %-4s saving prep, residue %s leap-generated prep residue %s.res %-3s INT 0 CHANGE NOMIT DU BEG 0.00000 3 DUMM DU M 1.000000 1.000000 0.000000 0.02 DUMM DU M 1.000000 0.000000 0.000000 0.01 DUMM DU M 0.000000 0.000000 0.000000 0.0 %s %s %s LOOP %s IMPROPER %-4s %-4s %-4s %-4s -M+M DONE 0 0 0 STOP Ring with %d atoms: %s graphUtil.cThe ATOM after the first fused ATOM is not fusedAtom: %s was not in big ringX%s %lf %lfERROR: %s: mass not read - omitting ERROR: %s: mass %lf - omitting ERROR: %s: polarization %lf - omitting WARNING: %s: polarization %lf %s %s %lf %lf%s %s %s %lf %lf %lf %lf%s %s %s %lf %lf%s %s %s %s %lf %lf %lf %lfbad proper torsion definition (skipping): (%s) %lf %lf %lf %lf%s %s %s %s%lf %lf %lf WARNING: expected Improper Torsion PK>0 (%f) WARNING: expected Improper Torsion PHASE=180 (%f) WARNING: unexpected Improper Torsion PN term (%d) Here is the Improper Torsion line in question: %sWARNING: incomplete Improper Torsion line: %s%s %lf %lf %lf %lfMASSBONDANGLDIHEIMPRHBONNONB (UNKNOWN ATOM TYPE: %s [no types loaded]) (UNKNOWN ATOM TYPE: %s) Reading title: %s%s %s %s %s %s %s %s %s %s %s %s %s %s %s %s %s %s %s %s %sParmset: equiv %s: Unrecognized equivs (> %d)!! No mass was defined for non-bond atom type: %s - ignoring No mass equivalenced type: %s - skipping Unknown keyword: %s in parameter file. No mass defined for non-bond atom type: %s - skipping STOPUnexpected EOF: Assuming STOP Unexpected EOF: discarding residue (%s) %s %s %sCORR%s %s %s %s %s %s %s %s %s %s %sresidue %s atom %s: name must be <= 4 characters residue %s atom %s type %s: type must be 1 or 2 characters residue %s atom %s: chain type [%s] must be 1 character Atom %s: Illegal chain specifier [%c] in PREP file. amber.cStack is emptyDUMDUMMEntry of type DUmmy; atom %s not created (no charges read on atoms lines in %s) WARNING - %d of %d atoms missing charges on atoms lines: %s DONELOOPUnexpected EOF: discarding (%s) %s %s** only got 1 atom (%s) from LOOP line - skipping ** LOOP atom %s not found - bond not formed %s: LOOP: redundant bond %s--%s ignored Discarding residue (%s) to EOF CHARGEWarning: per-line charges being overridden by CHARGE block in %s %lf %lf %lf %lf %lf WARNING - skipping extra charge in: %s ERROR - incomplete CHARGE block in: %s: %d/%d IMPROPER - expected 4 (skipping line)** got %d atom%s from IMPROPER line (%s) %s ** %s: 'IMPROPER' atom %s not found Distance search to create bonds for: %s distance: %10.5lf AmberAddAtomTypes: Need LISTaddAtomTypes: null atom type entry addAtomTypes: atom type - expected string addAtomTypes: type %s - max length is 2 addAtomTypes: incomplete type entry (%s) addAtomTypes: %s - expected string for element atom type %s - unknown element %s incomplete atomtype entry (%s) sp2sp3atom type %s - unknown hybridization %s atom type %s - unknown hybridization %d atom type %s - expected string or integer for hybridization Loading Prep file: %s both a MASS and NONB entry, or neitherModified force field files must contain %s Could not load parameter set. Reading force field modification type file (frcmod) Added missing heavy atom: %s ???build.cCould not add bond to MINIMIZER (used %d default bond params) Could not add angle to MINIMIZER (used %d default angle params) Could not add proper to MINIMIZER (used %d default torsion params) Skipping generating internals - effect unknown !indexCould not open database: %s File: %s is not a valid database. library.centry. WARNING: %s: nothing loaded ERROR: Comparing atoms %s, %s, %s, and %s to atoms %s, %s, %s, and %s This error may be due to faulty Connection atoms. chirality.cAtom named %s from %s did not match ! Only three neighbors around: %s, but orientation has 4 Search terminated when RMS gradient became small enough! Interrupted! Gradient RMS=%lf Search terminated when max number of steps were taken! Number of conjugate gradient steps taken: %d Energy = %12.5lf Gradient RMS^2= %12.5lf Goal: %12.5lf RMS gradient is small enough! Linesearch step was too small Exceeded maximum number of steps minimizer.cmodel.cThere are %d torsions left over for mock coords C1O3Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported ---Tried to superimpose torsions for: *-%s-%s-* --- With Sp%d - Sp%d --- Sp0 probably means a new atom type is involved --- which needs to be added via addAtomTypes (%s: hybridization for type %s unknown) %s: Illegal hybridization (%d; bonds needed: %d)H%dfailed to find default bond length %s-%s, types %s-%s parmLib.cNonterminalTerminal/beginningTerminal/lastpdbFile.cIllegal termination type0%s1%sSubstituting map %s -> %s for %s -> %s Clearing name map. Map entry %d is not a list. Ignored. { [0 or 1] string string }Residue Map entry %d must have the form %s. Ignored { string string }Atom Map entry %d must have the form %s. Ignored TRIMMING LAST CHARACTER Non-[HED] atom name (%s) too long for PDB standard - %s H DPHETYRTRPHI Enter zPdbReadScan from call depth %2d. (starting new molecule for chain %c) Warning: name change in pdb file residue %d%c; this residue is split into %s and %s. %c%4d%cMore than MAXRESID residues...exiting Adding atom to index %d residues had naming warnings. There are split residues; residue sequence numbers will not correspond to those in the pdb. -- residue %d: duplicate [%s] atoms (total %d) ATOM NAMES IN EACH RESIDUE MUST BE UNIQUE: (same-name atoms are reduced to a single atom) Exit Matching PDB residue names to LEaP variables. Mapped residue %s, term: %s, seq. number: %d to: %s. (Residue %d: %s, %s, was not found in name map.) Unknown residue: %s number: %d type: %s ..relaxing end constraints to try for a dbase match -no luck -matched to non-end type residue %s Invalid unit: %s sequence number: %d There are %d units specified in the command, and only %d residues within the PDB file. The extra units will be ignored. Incrementing residue numbers by %d at each molecule. (To disable, 'set default PdbLoadSequential true'.) Creating new UNIT for residue: %s sequence: %d Could not find any RESIDUEs within the UNIT Created a new atom named: %s within residue: %s No atoms! Illegal CONECT record in pdb file total atoms in file: %d Leap added %d missing atom%s according to residue templates: %d Heavy %d H / lone pairs %d unknown element The file contained %d atoms not in residue templates Since added/missing = extra, there is a high probability of atoms with 'incorrect' names; you may want to use addPdbAtomMap to map these names, or change in file Building symmetry related monomer. Converting %c-terminal residue name to PDB format: %s -> %s Truncating residue name for PDB format: %s -> %s matching pdb residues -> sequence template res pdb template * %d%s %s %s * = possible mismatch; total %d (i.e. pdb name not a substring of template) no residues LEAP: TEMPERATURE FACTORS ARE CHARGESNeed LISTProgramming error; skipping map %d %s %s map is %d, Res %d Atom %d The residue name map is empty. %-8s --> %-8s 0 %-8s --> %-8s 1 %-8s --> %-8s Interrupted. The name map is empty. (turning off box flag on %s - bad param(s) beta %e XYZ %e %e %e) (using default radius %f for %s) Solvent has no box, so preparing by making box including vdw (Use 'setBox centers' first if box was pre-equilibrated) The number of boxes: x=%2d y=%2d z=%2d Adding box at: x=%d y=%d z=%d Center of solvent box is: %lf, %lf, %lf Solute vdw bounding box: %-5.3lf %-5.3lf %-5.3lf Total bounding box for atom centers: %5.3lf %5.3lf %5.3lf (box expansion for 'iso' is %5.1lf%%) tools.coct but no clip Solvent unit box: %5.3lf %5.3lf %5.3lf Total vdw box size:%s%5.3lf %5.3lf %5.3lf angstroms. (oct) Volume: %5.3lf A^3 %s Total mass %5.3f amu, Density %5.3lf g/cc Mass > %5.3f amu, Density > %5.3lf g/cc (type - hence mass - of one or more atoms could not be found) Mass could not be determined, so density unknown (i.e. type of all atoms could not be found) solvatom %d null rmv solv %d failed No atoms to bond Only one atom Hydrogens %s and %s within bonding distance Warning: Close contact of %lf angstroms between %s and %s Illegal iToolDistanceSearch operation: %d %d pairs of atoms within potential bonding distance %d are not H-H pairs Atom %s has maximum number of bonds. Illegal residue range specified. (Diagonal clearance is %f) Scaling up box by a factor of %f to meet diagonal cut criterion %-10s%-10s Interrupt. $NetBSD: skeleton.c,v 1.14 1997/10/20 03:41:16 lukem Exp $ERROR: %s >> %sparser.ystring too long Couldn't scan NUMBER from (%s) (Multiple '.' in NUMBER-like thing (%s)) ('.' follows exponent in NUMBER-like thing (%s)) (Multiple 'e' in NUMBER-like thing (%s)) hsI:f:Usage: %s [options] Options: -h Generate this message. leaprc -s Ignore %s startup file. -I {dir} Add {dir} to search path. -f {file} Source {file}. -s: Ignoring startup file: %s -I: Adding %s to search path. -f: Source %s. Welcome to LEaP! DUMMY(no %s in search path) Sourcing %s: %s Sourcing: %s syntax erroryacc stack overflowhelp.c add a b UNIT/RESIDUE/ATOM _a_ UNIT/RESIDUE/ATOM _b_ Add the object _b_ to the object _a_. This command is used to place ATOMs within RESIDUEs, and RESIDUEs within UNITs. add addAtomTypes { { "H" "H" "sp3" } { "HO" "H" "sp3" } ... } Add mapping of AMBER atom type to element and hybridization. Typically in leaprc. addAtomTypes addIons unit ion1 #ion1 [ion2 #ion2] UNIT _unit_ UNIT _ion1_ NUMBER _#ion1_ UNIT _ion2_ NUMBER _#ion2_ Adds counterions in a shell around _unit_ using a Coulombic potential on a grid. If _#ion1_ is 0, the _unit_ is neutralized (_ion1_ must be opposite in charge to _unit_, and _ion2_ cannot be specified). Otherwise, the specified numbers of _ion1_ [_ion2_] are added [in alternating order]. If solvent is present, it is ignored in the charge and steric calculations, and if an ion has a steric conflict with a solvent molecule, the ion is moved to the center of said molecule, and the latter is deleted. (To avoid this behavior, either solvate _after_ addions, or use addIons2.) Ions must be monoatomic. Note that the one-at-a-time procedure is not guaranteed to globally minimize the electrostatic energy. When neutralizing regular-backbone nucleic acids, the first cations will generally be added between phosphates, leaving the final two ions to be placed somewhere around the middle of the molecule. The default grid resolution is 1 Angstrom, extending from an inner radius of (max ion size + max solute atom size) to an outer radius 4 Angstroms beyond. A distance-dependent dielectric is used for speed. addIons addIons unit ion1 #ion1 [ion2 #ion2] UNIT _unit_ UNIT _ion1_ NUMBER _#ion1_ UNIT _ion2_ NUMBER _#ion2_ Same as addIons, except solvent and solute are treated the same. addIons2 addPath path STRING _path_ Add the directory in _path_ to the list of directories that are searched for files specified by other commands. addPath restrainAngle unit a b c force angle UNIT _unit_ ATOM _a_ ATOM _b_ ATOM _c_ NUMBER _force_ NUMBER _angle_ Add an angle restraint to _unit_ between atoms _a_, _b_, and _c_, having force constant of _force_, and equilibrium angle _angle_. restrainAngle restrainBond unit a b force length UNIT _unit_ ATOM _a_ ATOM _b_ NUMBER _force_ NUMBER _length_ Add a bond (distance) restraint to _unit_ between atoms _a_ and _b_ with a force constant of _force_ and an equilibrium distance of _length_. restrainBond restrainTorsion unit a b c d force phi multiplicity UNIT _unit_ ATOM _a_ ATOM _b_ ATOM _c_ ATOM _d_ NUMBER _force_ NUMBER _phi_ NUMBER _multiplicity_ Add a torsion restraint to _unit_ between atoms _a_, _b_, _c_, and _d_, with a force constant of _force_, an equilibrium torsion angle of _phi_, and a multiplicity of _multiplicity_. restrainTorsionalias [alias[ string]] STRING _alias_ STRING _alias_ alias string1 command - equivalence string1 to command. alias string1 - delete the alias for string1. alias - report all current aliases. alias alignAxes unit UNIT _unit_ Translate the geometric center of _unit_ to the origin and align the principle axes of the ATOMs within _unit_ along the coordinate axes. This is done by calculating the moment of inertia of the UNIT using unit mass for each ATOM, and then diagonalizing the resulting matrix and aligning the eigenvectors along the coordinate axes. This command modifies the coordinates of the UNIT. It may be especially useful for preparing long solutes such as nucleic acids for solvation. alignAxes variable = loadAmberParams filename PARMSET _variable_ STRING _filename_ Load an AMBER format parameter set file and place it in _variable_. All interactions defined in the parameter set will be contained within _variable_. This command causes the loaded parameter set to be included in LEaP's list of parameter sets that are searched when parameters are required. General proper and improper torsion parameters are modified, the AMBER general type "X" is replaced with the LEaP general type "?". loadAmberParams bond atom1 atom2 [ order ] ATOM _atom1_ ATOM _atom2_ STRING _order_ Create a bond between _atom1_ and _atom2_. Both of these ATOMs must be contained by the same UNIT. By default, the bond will be a single bond. By specifying "-", "=", "#", or ":" as the optional argument _order_ the user can specify a single, double, triple, or aromatic bond. bond center container UNIT/RESIDUE/ATOM _container_ Display the coordinates of the geometric center of the ATOMs within _container_. center charge container UNIT/RESIDUE/ATOM _container_ This command calculates the total charge of the ATOMs within _container_. The unperturbed and perturbed total charge are displayed. check unit [ parmset ] UNIT _unit_ PARMSET/STRING _parmset_ This command can be used to check the UNIT for internal inconsistencies that could cause problems when performing calculations. This is a very useful command that should be used before a UNIT is saved with saveAmberParm or its variations. With the optional parmset, all missing parameters are placed in the PARMSET to allow for easy editing of those parameters. If a string is passed, a PARMSET will be created with that name. Currently it checks for the following possible problems: - Long bonds. - Short bonds. - Non-integral total charge of the UNIT. - Missing types. - Close contacts between non-bonded ATOMs. A close contact is less than 1.5 angstroms. check clearVariables [ list ] LIST _list_ This command removes variables from LEaP. If the _list_ argument is provided, then only the variables in the LIST will be removed. If no argument is provided then ALL variables will be removed. clearVariables variable = combine list object _variable_ LIST _list_ Combine the contents of the UNITs within _list_ into a single UNIT. The new UNIT is placed in _variable_. This command is similar to the sequence command except it does not link the ATOMs of the UNITs together. combine newvariable = copy variable object _newvariable_ object _variable_ Create an exact duplicate of the object _variable_. Changing the object _variable_ will not affect the object _newvariable_. This is in contrast to the situation created by "newvariable = variable" in which both names reference the same object. copy crossLink res1 conn1 res2 conn2 RESIDUE _res1_ STRING _connect1_ RESIDUE _res2_ STRING _connect2_ Create a bond between ATOMs at the connection point specified by _conn1_ and _conn2_. The argument _conn1_ and _conn2_ can have the following values: Name_ Alternatives__ $connect0 $nend, $firstend $connect1 $cend, $lastend $connect2 $send, $disulphide $connect3 $connect4 $connect5 crossLink deSelect obj UNIT/RESIDUE/ATOM _obj_ Clears the SELECT flag on all ATOMs within _obj_. See the 'select' command. deSelect debugOff filename STRING _filename_ This command is a system debugging function. It turns off debugging messages from the source (.c) file _filename_. The default for all filenames is `off'. debugOff debugOn filename STRING _filename_ This command is a system debugging function. It turns on debugging messages from the source (.c) file _filename_. The default for all filenames is `off'. debugOn debugStatus This command is a system debugging command. It displays various messages that describe LEaP's usage of system resources. debugStatus desc variable object _variable_ Print a description of the object. bondByDistance container [ maxBond ] UNIT/RESIDUE/ATOM _container_ NUMBER _maxBond_ Create single bonds between all ATOMs in _container_ that are within _maxBond_ angstroms of each other. If _maxBond_ is not specified, a default distance of 2 angstroms used. bondByDistance edit unit-parmset UNIT/PARMSET _unit-parmset_ In xLEaP this command creates a unit editor or parameter set editor that contains the UNIT or PARMSET _unit-parmset_. The user can view and edit the contents of the UNIT or PARMSET by using the mouse. If _unit-parmset_ is a PARMSET, then the user may select the Atom, Bond, Angle, Torsion, Improper Torsion, or Hydrogen Bond Parameters to edit by selecting the appropriate button. In tLEaP this command prints an error message. edit groupSelectedAtoms unit name UNIT _unit_ STRING _name_ Create a group within _unit_ with the name _name_ using all of the ATOMs within the UNIT that are selected. If the group has already been defined then overwrite the old group. groupSelectedAtoms help [string] STRING _string_ This command prints a description of the command in _string_. If the STRING is not given then a list of legal STRINGs is provided. help impose unit seqlist internals UNIT _unit_ LIST _seqlist_ LIST _internals_ The impose command allows the user to impose internal coordinates on the UNIT. The list of RESIDUEs to impose the internal coordinates upon is in _seqlist_. The internal coordinates to impose are in the LIST _internals_. The command works by looking into each RESIDUE within the UNIT that is listed in the _seqlist_ argument and attempts to apply each of the internal coordinates within _internals_. The _seqlist_ argument is a LIST of NUMBERs that represent sequence numbers or ranges of sequence numbers. Ranges of sequence numbers are represented by two-element LISTs that contain the first and last sequence number in the range. The user can specify sequence number ranges that are larger than what is found in the UNIT. For example the range { 1 999 } represents all RESIDUEs in a 200 RESIDUE UNIT. The _internals_ argument is a LIST of LISTs. Each sublist contains a sequence of ATOM names which are of type STRING followed by the value of the internal coordinate. Examples of the impose command are: impose peptide { 1 2 3 } { { $N $CA $C $N -40.0 } { $C $N $CA $C -60.0 } } The RESIDUEs with sequence numbers 1, 2, and 5 within the UNIT peptide will assume an alpha helix conformation. impose peptide { 1 2 { 5 10 } 12 } { { $CA $CB 5.0 } } This will impose on the residues with sequence numbers 1, 2, 5, 6, 7, 8, 9, 10, and 12 within the UNIT peptide a bond length of 5.0 angstroms between the alpha and beta carbons. RESIDUEs without an ATOM named $CB (like glycine) will be unaffected. Three types of conformational change are supported; bond length changes, bond angle changes, and torsion angle changes. If the conformational change involves a torsion angle, then all dihedrals around the central pair of atoms are rotated. The entire list of internals are applied to each RESIDUE. impose list List all of the variables currently defined. list loadOff filename STRING _filename_ This command loads the Object File Format library within the file named _filename_. All UNITs and PARMSETs within the library will be loaded. The objects are loaded into LEaP under the variable names the objects had when they were saved. Variables already in existence that have the same names as the objects being loaded will be overwritten. PARMSETs loaded using this command are included in LEaP's library of PARMSETs that is searched whenever parameters are required. loadOff loadAmberPrep filename [ prefix ] STRING _filename_ STRING _prefix_ This command loads an AMBER PREP input file. For each residue that is loaded, a new UNIT is constructed that contains a single RESIDUE and a variable is created with the same name as the name of the residue within the PREP file. If the optional argument _prefix_ is provided it will be prefixed to each variable name; this feature is used to prefix united atom residues, which have the same names as all-atom residues, with the string $U to distinguish them. loadAmberPrep variable = loadMol2 filename STRING _filename_ Load a Sybyl Mol2-format file with the file name _filename_. The UNIT loaded will have the name specified for the MOLECULE in the input file. loadMol2 variable = loadPdb filename STRING _filename_ Load a Protein Databank format file with the file name _filename_. The sequence numbers of the RESIDUEs will be determined from the order of residues within the PDB file ATOM records. For each residue in the PDB file, LEaP searches the variables currently defined for variable names that match the residue name. If a match is found, then the contents of the variable are copied into the UNIT created for the PDB structure. If no PDB `TER' card separates the current residue from the previous one, a bond is created between the connect1 ATOM of the previous residue and the connect0 atom of the new one. As atoms are read from the ATOM records, their coordinates are written into the correspondingly named ATOMs within the residue being built. If the entire residue is read and it is found that ATOM coordinates are missing, then external coordinates are built from the internal coordinates that were defined in the matching UNIT (residue) variable. This allows LEaP to build coordinates for hydrogens and lone pairs which are not specified in PDB files. loadPdb loadPdbUsingSeq filename unitlist STRING _filename_ LIST _unitlist_ This command reads a Protein Data Bank format file from the file named _filename_. This command is identical to loadPdb except it does not use the residue names within the PDB file. Instead, the sequence is defined by the user in _unitlist_. For more details see loadPdb. loadPdbUsingSeq logFile filename STRING _filename_ This command opens the file with the file name _filename_ as a log file. User input and ALL output is written to the log file. Output is written to the log file as if the verbosity level were set to 2. logFile variable = createAtom name type charge ATOM _variable_ STRING _name_ STRING _type_ NUMBER _charge_ Return a new ATOM with _name_, _type_, and _charge_. createAtom variable = createResidue name RESIDUE _variable_ STRING _name_ Return a new and empty RESIDUE with the name _name_. createResidue variable = createUnit name UNIT _variable_ STRING _name_ Return a new and empty UNIT with the name _name_. createUnit variable = createParmset name PARMSET _variable_ STRING _name_ Return a new and empty PARMSET with the name _name_. createParmset quit Quit LEaP. quit remove a b UNIT/RESIDUE/ATOM _a_ UNIT/RESIDUE/ATOM _b_ Remove the object _b_ from the object _a_. If _a_ is not contained by _b_ then an error message will be displayed. This command is used to remove ATOMs from RESIDUEs, and RESIDUEs from UNITs. If the object represented by _b_ is not referenced by some variable name then it will be destroyed. remove deleteBond atom1 atom2 ATOM _atom1_ ATOM _atom2_ Remove the bond between the ATOMs _atom1_ and _atom2_. If no bond exists, an error will be displayed. deleteBond deleteRestraint unit a b [c [d]] UNIT _unit_ ATOM _a_ ATOM _b_ ATOM _c_ ATOM _d_ Remove a bond, angle, or torsion restraint from _unit_, depending on the number of ATOMs specified. deleteRestraint saveOff object filename object _object_ STRING _filename_ The saveOff command allows the user to save UNITs, and PARMSETs to a file named _filename_. The file is written using the Object File Format (OFF) and can accommodate an unlimited number of uniquely named objects. The names by which the objects are stored are the variable names specified in the argument of this command. If the file _filename_ already exists then the new objects will be added to the file. If there are objects within the file with the same names as objects being saved then the old objects will be overwritten. The argument _object_ can be a single UNIT, a single PARMSET, or a LIST of mixed UNITs and PARMSETs. saveOff saveAmberParm unit topologyfilename coordinatefilename UNIT _unit_ STRING _topologyfilename_ STRING _coordinatefilename_ Save the AMBER topology and coordinate files for the UNIT into the files named _topologyfilename_ and _coordinatefilename_ respectively. This command will cause LEaP to search its list of PARMSETs for parameters defining all of the interactions between the ATOMs within the UNIT. This command produces a topology file and a coordinate file which are identical in format to those produced by the AMBER program PARM, and which can be read into AMBER and SPASMS for energy minimization, dynamics, or nmode calculations. See also: saveAmberParmPol, saveAmberParmPert, and saveAmberParmPolPert for including atomic polarizabilities and preparing free energy perturbation calculations. saveAmberParm saveAmberParmPol unit topologyfilename coordinatefilename Like saveAmberParm, but includes atomic polarizabilities in the topology file for use with IPOL=1 in Sander. The polarizabilities are according to atom type, and are defined in the 'mass' section of the parm.dat or frcmod file. Note: charges are normally scaled when polarizabilities are used - see scaleCharges for an easy way of doing this. saveAmberParmPol saveAmberParmPert unit topologyfilename coordinatefilename UNIT _unit_ STRING _topologyfilename_ STRING _coordinatefilename_ Save the AMBER topology and coordinate files for the UNIT into the files named _topologyfilename_ and _coordinatefilename_ respectively. This command will cause LEaP to search its list of PARMSETs for parameters defining all of the interactions between the ATOMs within the UNIT - including the perturbed ATOMs (which are ignored by the vanilla saveAmberParm command). This command produces a topology file and a coordinate file that are identical in format to those produced by the AMBER PARM program using the PERT option, and which can be read into AMBER and SPASMS for free energy calculations. saveAmberParmPert saveAmberParmPolPert unit topologyfilename coordinatefilename Like saveAmberParmPert, but includes atomic polarizabilities in the topology file for use with IPOL=1 in Gibbs. The polarizabilities are according to atom type, and are defined in the 'mass' section of the parm.dat or frcmod file. Note: charges are normally scaled when polarizabilities are used - see scaleCharges for an easy way of doing this. saveAmberParmPolPert saveAmberPrep unit filename UNIT _unit_ STRING _filename_ Save all residues in the UNIT to a prep.in file. All possible improper dihedrals are given for each residue, so unwanted ones need to be deleted from the file. 'Connect0' and 'connect1' atoms must be defined for each residue. saveAmberPrep This command is obsolete. saveOffParm addPdbAtomMap list LIST _list_ The atom Name Map is used to try to map atom names read from PDB files to atoms within residue UNITs when the atom name in the PDB file does not match an atom in the residue. This enables PDB files to be read in without extensive editing of atom names. The LIST is a LIST of LISTs: { {sublist} {sublist} ... } where each sublist is of the form { "OddAtomName" "LibAtomName" } Many `odd' atom names can map to one `standard' atom name, but any single odd atom name maps only to the last standard atom name it was mapped to. addPdbAtomMap addPdbResMap list LIST _list_ The Name Map is used to map residue names read from PDB files to variable names within LEaP. The LIST is a LIST of LISTs: { {sublist} {sublist} ... } Each sublist contains two or three entries to add to the Name Map: { [terminalflag] PDBName LEaPVar } where the PDBName will be mapped to the LEaPVar. The terminalflag indicates the special cases of terminal residues: allowable values are 0 for beginning residues (N-terminal for proteins, 5' for nucleic acids) and 1 for ending residues (C-terminal for proteins, 3' for nucleic acids). If the terminalflag is given, the PDBName->LEaPVar name map will only be applied for the appropriate terminal residue. The `leaprc' file included with the distribution contains default mappings. addPdbResMap clearPdbAtomMap Clear the Name Map used for ``second-chance'' mapping of atom names in PDB files to atoms within residue UNITs. See addPdbAtomMap. clearPdbAtomMap clearPdbResMap Clear the Name Map used to map residue names in PDB files to variable names within LEaP. See addPdbResMap. clearPdbResMap displayPdbAtomMap Display the Name Map used for ``second chance'' mapping of atom names in PDB files to atoms within residue UNITs. See addPdbAtomMap. displayPdbAtomMap displayPdbResMap Display the Name Map used to map residue names in PDB files to variable names within LEaP. See addPdbResMap. displayPdbResMap savePdb unit filename UNIT _unit_ STRING _filename_ Write UNIT to the file _filename_ as a PDB format file. savePdb select obj UNIT/RESIDUE/ATOM _obj_ Sets the SELECT flag on all ATOMs within _obj_. See the 'deSelect' command. select variable = sequence list LIST _list_ The sequence command is used to create a new UNIT by copying the contents of a LIST of UNITs. As each UNIT in the list is copied, a bond is created between its head atom and the tail ATOM of the previous UNIT, if both connect ATOMs are defined. If only one of the connect pair is defined, a warning is generated and no bond is created. If neither connection ATOM is defined then no bond is created. As each RESIDUE within a UNIT is copied, it is assigned a sequence number reflecting the order added. The order of RESIDUEs in multi-RESIDUE UNITs is maintained. This command builds reasonable starting coordinates for the new UNIT by assigning internal coordinates to the linkages between the component UNITs and building the Cartesian coordinates from these and the internal coordinates of the component UNITs. sequence scaleCharges container scale_factor UNIT/RESIDUE/ATOM _container_ NUMBER _scale_factor_ This command scales the charges in the object by _scale_factor_, which must be > 0. It is useful for building systems for use with polarizable atoms, e.g. > x = copy solute > scaleCharges x 0.8 > y = copy WATBOX216 > scalecharges y 0.875 > solvatebox x y 10 > saveamberparmpol x x.top x.crd scaleCharges set default variable value STRING _variable_ STRING _value_ OR set container parameter object UNIT/RESIDUE/ATOM/STRING _container_ STRING _parameter_ object _object/value_ This command sets the values of some global parameters (when the first argument is "default") or sets various parameters associated with _container_. The possible variables for "set default" are: PdbWriteCharges "on" add charges to each ATOM record "off" don't do this (default) OldPrmtopFormat "on" use prmtop format from Amber6 and earlier "off" use the new prmtop format (default) Gibbs "on" require perturbed atoms to be set explicitly (needed for gibbs) "off" set perturbed if Type != PertType (default) (OK for sander) UseResIds "on" put cols 22-27 of the input pdb file into "off" a RESIDUE_ID table in prmtop files; default is "off"; only works with new prmtop formats, and when a single loadPdb command is used to create a unit. Charmm "on" include terms for CHARMM22 force fields "off" don't include these (default) DeleteExtraPointAngles "on" delete angles and torsions relating to extra points (default) "off" don't delete these (for older codes only) PBRadii "bondi" use Bondi radii for generalized Born "mbondi" use H-modified Bondi radii (default) "mbondi2" use H(N)-modified Bondi radii "amber6" use radii that were the default in amber6 (only recommended for backwards compat.) Dielectric "distance" use distance-dependent dielectric (default) "constant" use constant dielectric The more useful parameters for each type of _container_ are: container attributes values UNIT name STRING head, tail ATOM [e.g. unit.1.1] restype "protein" "nucleic" "saccharide" "solvent" "undefined" [sets all residues in UNIT] cap LIST [center, radius: {X Y Z R}] or "null" RESIDUE name STRING [e.g. restype [see UNIT] unit.1] connect0, connect1 ATOM [e.g. unit.1.1] imagingAtom ATOM [e.g. unit.1.1] ATOM name, pertName STRING [<= 4 chars] [e.g. type, pertType STRING [<= 2 chars] unit.1.1] element STRING pert "true" [or pert flag unset] charge, pertCharge DOUBLE position LIST [{X Y Z}] set setBox vdw OR centers [ buffer OR buffer_xyz_list ] The setBox command adds a periodic box to the UNIT, turning it into a periodic system for the simulation programs. It does not add any solvent to the system. The choice of 'vdw' or 'centers' determines whether the box encloses the entire atoms or just the atom centers - use 'centers' if the system has been previously equilibrated as a periodic box. See the solvateBox command for a description of the buffer variable, which extends either type of box by an arbitrary amount. setBox solvateBox solute solvent buffer [iso] [ closeness ] UNIT _solute_ UNIT _solvent_ object _buffer_ NUMBER _closeness_ The solvateBox command creates a solvent box around the _solute_ UNIT. The _solute_ UNIT is modified by the addition of _solvent_ RESIDUEs. The user may want to first align long solutes that are not expected to tumble using alignAxes, in order to minimize box volume. The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. Note that constant pressure equilibration is required to bring the artificial box to reasonable density, since Van der Waals voids remain due to the impossibility of natural packing of solvent around the solute and at the edges of the box. The solvent box UNIT is copied and repeated in all three spatial directions to create a box containing the entire solute and a buffer zone defined by the _buffer_ argument. The _buffer_ argument defines the distance, in angstroms, between the wall of the box and the closest ATOM in the solute. If the buffer argument is a single NUMBER, then the buffer distance is the same for the x, y, and z directions, unless the 'iso' option is used to make the box isometric, with the shortest box clearance = buffer. If 'iso' is used, the solute is rotated to orient the principal axes, otherwise it is just centered on the origin. If the buffer argument is a LIST of three NUMBERS, then the NUMBERs are applied to the x, y, and z axes respectively. As the larger box is created and superimposed on the solute, solvent molecules overlapping the solute are removed. The optional _closeness_ parameter can be used to control the extent to which _solvent_ ATOMs overlap _solute_ ATOMs. The default value of the _closeness_ argument is 1.0, which allows no overlap. Smaller values allow solvent ATOMs to overlap _solute_ ATOMs by (1 - closeness) * R*ij, where R*ij is the sum of the Van der Waals radii of solute and solvent atoms. Values greater than 1 enforce a minimum gap between solvent and solute of (closeness - 1) * R*ij. This command modifies the _solute_ UNIT in several ways. First, the coordinates of the ATOMs are modified to move the center of a box enclosing the Van der Waals radii of the atoms to the origin. Secondly, the UNIT is modified by the addition of _solvent_ RESIDUEs copied from the _solvent_ UNIT. Finally, the box parameter of the new system (still named for the _solute_) is modified to reflect the fact that a periodic, rectilinear solvent box has been created around it. solvateBox solvateOct solute solvent buffer [iso] [ closeness ] UNIT _solute_ UNIT _solvent_ object _buffer_ NUMBER _closeness_ The solvateOct command is the same as solvateBox, except the corners of the box are sliced off, resulting in a truncated octahedron, which typically gives a more uniform distribution of solvent around the solute. In solvateOct, when a LIST is given for the buffer argument, four numbers are given instead of three, where the fourth is the diagonal clearance. If 0.0 is given as the fourth number, the diagonal clearance resulting from the application of the x,y,z clearances is reported. If a non-0 value is given, this may require scaling up the other clearances, which is also reported. Similarly, if a single number is given, any scaleup of the x,y,z buffer to accommodate the diagonal clip is reported. If the 'iso' option is used, the isometric truncated octahedron is rotated to an orientation used by the PME code, and the box and angle dimensions output by the saveAmberParm* commands are adjusted for PME code imaging. solvateOct solvateCap solute solvent position radius [ closeness ] UNIT _solute_ UNIT _solvent_ object _position_ NUMBER _radius_ NUMBER _closeness_ The _solvateCap_ command creates a solvent cap around the _solute_ UNIT or a part thereof. The _solute_ UNIT is modified by the addition of _solvent_ RESIDUEs. The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. The _solvent_ box is repeated in all three spatial directions and _solvent_ RESIDUEs selected to create a solvent sphere with a radius of _radius_ Angstroms. The _position_ argument defines where the center of the solvent cap is to be placed. If _position_ is a UNIT, RESIDUE, ATOM, or a LIST of UNITs, RESIDUEs, or ATOMs, then the geometric center of the ATOMs within the object will be used as the center of the solvent cap sphere. If _position_ is a LIST containing three NUMBERs then the _position_ argument will be treated as a vector that defines the position of the solvent cap sphere center. The optional _closeness_ parameter can be used to control the extent to which _solvent_ ATOMs overlap _solute_ ATOMs. The default value of the _closeness_ argument is 1.0, which allows no overlap. Smaller values allow solvent ATOMs to overlap _solute_ ATOMs by (1 - closeness) * R*ij, where R*ij is the sum of the Van der Waals radii of solute and solvent atoms. Values greater than 1 enforce a minimum gap between solvent and solute of (closeness - 1) * R*ij. This command modifies the _solute_ UNIT in several ways. First, the UNIT is modified by the addition of _solvent_ RESIDUEs copied from the _solvent_ UNIT. Secondly, the cap parameter of the UNIT _solute_ is modified to reflect the fact that a solvent cap has been created around the solute. solvateCap solvateDontClip solute solvent buffer [ closeness ] UNIT _solute_ UNIT _solvent_ object _buffer_ NUMBER _closeness_ This command is identical to the solvateBox command except that the solvent box that is created is not clipped to the boundary of the _buffer_ region. This command forms larger solvent boxes than does solvateBox because it does not cause solvent that is outside the buffer region to be discarded. This helps to preserve the periodic structure of properly constructed solvent boxes, preventing hot-spots from forming. solvateDontClip solvateShell solute solvent thickness [ closeness ] UNIT _solute_ UNIT _solvent_ NUMBER _thickness_ NUMBER _closeness_ The _solvateShell_ command creates a solvent shell around the _solute_ UNIT. The _solute_ UNIT is modified by the addition of _solvent_ RESIDUEs. The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. The _solvent_ box is repeated in all three spatial directions and _solvent_ RESIDUEs selected to create a solvent shell with a radius of _thickness_ Angstroms around the _solute_. The _thickness_ argument defines the maximum distance a _solvent_ ATOM may be from the closest _solute_ ATOM. The optional _closeness_ parameter can be used to control overlap of _solvent_ with _solute_ ATOMs. The default value of the _closeness_ argument is 1.0, which allows contact but no overlap. Please see the solvateBox command for more details on the _closeness_ parameter. solvateShell measureGeom atom1 atom2 [ atom3 atom4 ] ATOM _atom1_ _atom2_ _atom3_ _atom4_ Measure the distance, angle or torsion between two, three or four ATOMs, respectively. measureGeom listOff library STRING _library_ List the UNITs/PARMSETs stored within the Object File Format file named _library_. listOff deleteOffLibEntry library entry STRING _library_ STRING _entry_ Delete _entry_ from the Object File Format file named _library_. deleteOffLibEntry source filename STRING _filename_ This command executes LEaP commands within a text file. To display the commands as they are read, see the verbosity command. The text within the source file must be formatted exactly like the text the user types into LEaP. source translate atoms direction UNIT/RESIDUE/ATOM _atoms_ LIST _direction_ Translate all of the ATOMs within _atoms_ by the vector defined by the three NUMBERs in the LIST _ direction_. translate transform atoms matrix CONTAINER/LIST _atoms_ LIST _matrix_ Translate all of the ATOMs within _atoms_ by the (3X3) or (4X4) matrix defined by the 9 or 16 NUMBERs in the LIST of LISTs _matrix_. { { r11 r12 r13 -tx } { r21 r22 r23 -ty } { r31 r32 r33 -tz } { 0 0 0 1 } } The diagonal upper left elements, rII can be used for symmetry operations, e.g. a reflection in the XY plane can be produced with r11=1, r22=1, r33=-1 where the other rIJ elements are 0. The -t column is used to specify translations along the appropriate axes (0 for no translation). transform variable = matchVariables string LIST _variable_ STRING _string_ Create a LIST of variables with names that match _string_. The _string_ argument can contain the wildcard characters `?' and `*' to match any single character or substring of characters, respectively. matchVariables verbosity level NUMBER _level_ This command sets the level of output that LEaP provides the user. A value of 0 is the default, providing the minimum of messages. A value of 1 will produce more output, and a value of 2 will produce all of the output of level 1 and display the text of the script lines executed with the source command. verbosity zMatrix obj zmatrix UNIT/RESIDUE/ATOM _obj_ LIST _zmatrix_ The zMatrix command is quite complicated. It is used to define the external coordinates of ATOMs within _obj_ using internal coordinates. The second parameter of the zMatrix command is a LIST of LISTs; each sub-list has several arguments: { a1 a2 bond12 } This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms along the x-axis from ATOM _a2_. If ATOM _a2_ does not have coordinates defined then ATOM _a2_ is placed at the origin. { a1 a2 a3 bond12 angle123 } This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms away from ATOM _a2_ making an angle of _angle123_ degrees between _a1_, _a2_ and _a3_. The angle is measured in a right hand sense and in the x-y plane. ATOMs _a2_ and _a3_ must have coordinates defined. { a1 a2 a3 a4 bond12 angle123 torsion1234 } This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms away from ATOM _a2_, creating an angle of _angle123_ degrees between _a1_, _a2_, and _a3_, and making a torsion angle of _torsion1234_ between _a1_, _a2_, _a3_, and _a4_. { a1 a2 a3 a4 bond12 angle123 angle124 orientation } This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms away from ATOM _a2_, making angles _angle123_ between ATOMs _a1_, _a2_, and _a3_, and _angle124_ between ATOMs _a1_, _a2_, and _a4_. The argument _orientation_ defines whether the ATOM _a1_ is above or below a plane defined by the ATOMs _a2_, _a3_, and _a4_. If _orientation_ is positive then _a1_ will be placed in such a way so that the inner product of (_a3_-_a2_) cross (_a4_-_a2_) with (_a1_-_a2_) is positive. Otherwise _a1_ will be placed on the other side of the plane. This allows the coordinates of a molecule like fluoro-chloro-bromo-methane to be defined without having to resort to dummy atoms. The first arguments within the zMatrix entries ( _a1_, _a2_, _a3_, _a4_ ) are either ATOMs or STRINGs containing names of ATOMs within _obj_. The subsequent arguments are all NUMBERs. Any ATOM can be placed at the _a1_ position, even those that have coordinates defined. This feature can be used to provide an endless supply of dummy atoms, if they are required. A predefined dummy atom with the name `*' (a single asterisk, no quotes) can also be used. No order is imposed in the sub-lists. The user can place sub-lists in arbitrary order, as long as they maintain the requirement that all atoms _a2_, _a3_, and _a4_ must have external coordinates defined, except for entries that define the coordinate of an ATOM using only a bond length. zMatrix UNIT A collection of ATOMs, perhaps grouped into one or more RESIDUEs. In combination with PARMSET parameters, a UNIT contains all the information needed for a simulation. RESIDUE A collection of ATOMs, some of which may be designated as "connect"ing. A RESIDUE has a chemical type such as "protein," "nucleic," "saccharide," "solvent," or "undefined." ATOM Has a name, a force field type, an element type, a charge, perturbed name-types-charge, and a position. PARMSET A collection of force field parameters. When a UNIT is associated with parameters, the PARMSETs that have been loaded are searched in order of most recently loaded to first loaded. LIST A sequence of objects within '{' and '}', delimited by spaces. LISTs can contain other lists. STRING A series of any characters within quotes or alphanumeric characters preceded by a '$'. Also, a string of alpha- numeric characters standing alone is interpreted as a STRING if it does not correspond to a variable name. NUMBER A number, treated as floating point double precision. _types_The command-line options for starting tleap and xleap are: -h List these options. -s Ignore any leaprc startup file. -I {dir} Add {dir} to search path. -f {file} Source {file}. The tleap and xleap shell scripts automatically provide -I$AMBERHOME/dat -I$AMBERHOME/dat/leap/lib -I$AMBERHOME/dat/leap/cmd where $AMBERHOME/dat contains 'parm.dat' force field files, $AMBERHOME/dat/leap/lib contains residue libraries and $AMBERHOME/dat/leap/cmd contains the default leaprc and other scripts. _cmd_options_@%d %d %f %f %f bad node partial w/out children children too deep octree.cbad type may lead to steric problemsWarning: non-water solvent %s Octree type not implemented Used default radius %5.2f for %d atoms Octtree type not implemented Total solute charge: %5.2f Max atom radius: %5.2f Grid extends from solute vdw + %.2f to %.2f Box: enclosing: %5.2f %5.2f %5.2f %5.2f %5.2f %5.2f sized: %5.2f %5.2f %5.2f edge: %5.2f Resolution: %5.2f Angstrom. Tree depth: %d bad switch grid build: %ld sec Volume = %5.2f%% of box, grid points %d InitCharges: wrong tree type InitCharges: no grid (?) Calculating grid charges charges: %ld sec .color %d .dot %f %f %f .color yellow .color cyan .color black .color white .color red %f %f %f %f charge coloring but no charges total nodes in octree %d Programming error UpdateCharge: wrong tree type UpdateCharge: charges not initted CheckSolvent: wrong octree type Completely out of solvent bounding area No overlap w/ solvent unitmoleculeresidueatomnumberstringparameter_setcommands.cILLEGAL type character in bCmdMatchTypes%s: Improper number of arguments! %s: Argument #%d is type %s must be of type: [%s] usage: quit Quit usage: desc usage: debugOn Messages will be displayed from the files: usage: debugOff usage: debugStatus [testMemoryOff|testMemoryOn] Current memory usage: %ld bytes TRUEFALSEMemory testing on = %s testMemoryOntestMemoryOff%s: Illegal option: %s Help is available on the following subjects: %-20s For a list of the current aliases, type "alias". usage: help No help available. usage: list usage: loadOff Loading library: %s Loading: %s lusage: sequence %s: Illegal UNIT at position #1. Sequence: %s Unknown UNIT: %s %s: Illegal UNIT named: %s usage: = loadMol2 Loading Mol2 file: %s usage: = loadPdb Loading PDB file: %s s lusage: = loadPdbUsingSeq %s: %s is not a unit! Not loaded Loading PDB file: %s using sequence %s upl susage: saveOff Saving %s. %s: Cannot save %s - type %s (ignoring). usage: = createParmset usage: = createUnit moleculeCreateusage: = moleculecreate usage: = createResidue s s nusage: = createAtom umr mrausage: add %s: UNITs cannot contain UNITs. %s: MOLECULEs can only contain RESIDUEs and ATOMs. %s: Residues can only contain ATOMs. %s: The object %s is already contained within %s usage: remove %s: Could not find %s within %s. a ausage: bond [order] a a s%s: Unknown bond order, no bond made. Valid bond orders are: S, D, T, A. usage: deleteBond %s: Atoms are not bonded. umr lusage: zMatrix %s: Illegal object in zMatrix list was ignored. a a na a a n na a a a n n na a a a n n n n%s: Illegal zMatrix entry was ignored. %s: Illegal object in zMatrix entry. Entry was ignored saveOffParm: command deactivated usage: loadAmberPrep [prefix] s sLoaded UNIT: %s usage: = loadAmberParams Loading parameters: %s -- no parameters loadedu susage: savePdb Writing pdb file: %s usage: solvateBox [iso] [closeness] u u lnunexpected objtype %s iso%s: There are no parameter sets loaded %s: Argument #3 must have three values: { x y z } or one. %s: Bad value #%d in the third argument. %s: Bad box clearance. Added %d residues. usage: solvateOct [aniso] [closeness] aniso%s: 'iso' requires a single clearance value %s: Argument #3 must have four values: { x y z d } or one. usage: solvateDontClip [closeness] u u ln nusage: solvateShell [closeness] u u nu u n n%s: bad thickness Added %d residues. usage: verbosity Verbosity level: %d usage: logFile log started: %s Log file: %s usage: = combine %s: %s is type %s expected UNIT Sequence: %s No UNITS, so no combine performed usage: source Source commands are nested too deep! ----- Source: %s ----- Source of %s done umrausage: check [parmset] u ps%s: A maximum of two parameters are acceptable: a UNIT and an (optional) PARMSET. Checking '%s'.... Checking parameters for unit '%s'. Creating empty parmset %s %s: Errors: %d Warnings: %d %s is OK. usage: set or: set default lumras s *%s: not a container (e.g. residue) default%s: expected 'default' %s: expected 'default ' pdbwritechargesonoffSet pdbwritecharges: must be 'on' or 'off' oldprmtopformatSet OldPrmtopFormat: must be 'on' or 'off' gibbsSet Gibbs: must be 'on' or 'off' useresidsSet UseResIds: must be 'on' or 'off' charmmSet Charmm: must be 'on' or 'off' flexiblewaterSet FlexibleWater: must be 'on' or 'off' deleteextrapointanglesSet DeleteExtraPointAngles: must be 'on' or 'off' pbradiibondiUsing Bondi radii amber6Using amber6 modified Bondi radii mbondiUsing modified Bondi radii mbondi2Using H(N)-modified Bondi radii gbparm value must be 'bondi', 'amber6', 'mbondi', or 'mbondi2' searchdistancegridspaceMust be greater than 0; resetting to %5.2f shellextent%s: Shell extent must be greater than 0; resetting to %5.2f pdbloadsequentialexpected 'true' or 'false' dielectricconstantdistance%s: expected 'distance' or 'constant' residueimproperscan't parse %s %s: Cannot set attribute for %s - not a 'container' type %s usage: setBox vdw|centers [ clearance | ] u s lnvdwcentersExpected 'vdw' or 'centers' removing previous octbox.. removing previous box.. %s: Argument #2 must have three values: { x y z } or one. Box dimensions: %f %f %f umralusage: charge Total unperturbed charge: %10.6lf Total perturbed charge: %10.6lf usage: saveAmberParm u s s%s: Could not open file: %s usage: %s usage: saveAmberPrep -- Remember to delete unwanted IMPROPER terms! Clearing all variables usage: clearVariables [LIST] usage: = matchVariables The edit command only works in a graphical environment. upsusage: edit Creating a new, empty UNIT "%s" Can't edit type %s uusage: alignAxes usage: select umral nusage: scaleCharges scaleCharges: scale_factor must be > 0 usage: deSelect u a a n nusage: restrainBond %s: Atom#%d is not part of the UNIT u a a a n nusage: restrainAngle u a a a a n n nusage: restrainTorsion u a ausage: deleteRestraint [ ] u a a au a a a a%s: Illegal RESTRAINT! %s: No such restraint could be found. Removing restraint. u l lusage: impose %s: Invalid internal in list %s: Illegal bond internal definition %s: Illegal angle internal definition %s: Improper internal definition umral lusage: impose %s: Illegal vector usage: center The center is at: %4.2lf, %4.2lf, %4.2lf u u mral nusage: solvateCap u u mral n nradius (%f) must be > 0 Added %d residues. usage: addPath %s added to file search path. usage: crossLink [bondorder] r s r s s(For multiple molecules, note that residue numbering jumps by 1001 for each new molecule) %s: Illegal bond order r s r s%s: Invalid connect atom: %s %s: Could not form cross link, invalid connection atom usage: addPdbResMap addPdbMapusage: addPdbAtomMap usage: addAtomTypes usage: displayPdbResMap usage: displayPdbAtomMap usage: clearPdbResMap usage: clearPdbAtomMap a a a ausage: measureGeom [atom atom] Torsion angle: %4.2lf degrees a a aAngle: %4.2lf degrees Distance: %4.2lf angstroms usage: bondByDistance [maxdistance] umrlumrl nCreated %d bonds. usage: groupSelectedAtoms Added %d atoms. usage: transform %s: Illegal matrix umranpusage: = copy usage: listOff Index of library: %s usage: deleteOffLibEntry %s: %s was not found. %s was removed. mutateu n rusage: mutate %s: Could not find residue with sequence number: %d %s: The mutant residue cannot be bonded to anything. Mutation failed. (Replacing solvent molecule) solvent removal failed (No solvent overlap) u u n u n%s: '0' is not allowed as the value for the second ion. addionsNo help available on addIons %s %s has a charge of 0. %s: Can't neutralize. Adding the ions anyway. %s: %s is not an ion and is not appropriate for placement. %s: 1st Ion & target are the same charge: can't neutralize. %f %d %d %d %s: Neutralization - can't do 2nd ion. %d %s ion%s required to neutralize. Using default radius %5.2f for ion %s Ion %s is polyatomic and has %d atoms w/ no position Ion %s is polyatomic; multiplying max radius %5.2f by # atoms Ion %s is polyatomic; multiplying max radius %5.2f by # atomsAdding %d counter ions to "%s" using 1A grid %s: No solute to add ions to Solvent present: replacing closest with ion when steric overlaps occur (no solvent present) Placed %s in %s at (%4.2lf, %4.2lf, %4.2lf). Done adding ions. %s: Interrupted. %s: No atoms to add ions to addIonSolvaddionsolvNo help available on addIonSolv No solvent present: solvate 1st or use addIons Adding %d counter ions to "%s", substituting solvent Can't do it - more ions than solvent calculating initial potential at 1st atom in each solvent res.. placing ions.. Placed %s in %s. Not implemented No help available on "alias". %s: '%s' is not a command. Please check the spelling and try again. %s: '%s' is already one of the commands. Please try something different. %s: There are no aliases loaded. There are no aliases loaded. Current Aliases [alias....command] %-10s..%-24s%-10s..%-10s No help available on alias. updateNo help available on update. ruUpdating residue %s. mathop.cToo many iterationsblock.cA close quote was missing. 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