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(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%%) %cFATAL ERROR---------------------------------------- tools.c%cFATAL: In file [%s], line %d %cFATAL: Message: oct but no clip %c %cABORTING. 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. 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