molecule m;
float 	x[55000], f[55000], v[55000];
float 	dgrad, fret, time;
int 	ier, mytaskid, rank, size; 

mytaskid = mpiinit( argc, argv, rank, size );

m = getpdb("cox2.pdb");
readparm(m, "cox2.prmtop");
mm_options( "nsnb=10, ntpr=8, ntpr_md=8, gb=1, kappa=0.14701, cut=12.0, diel=C, rgbmax=12., rattle=1, tautp=999999.");
mme_init( m, NULL, "::Z", x, NULL);
getxv( "cox2.inpcrd", m.natoms, time, x, v );

md(3*m.natoms, 96, x, f, v, mme );
mme_timer();

mpifinalize();