molecule m, mi;
int ier;
float m_xyz[ dynamic ], f_xyz[ dynamic ], v[ dynamic ];
float dgrad, fret, dummy[2];

m = getpdb_prm( argv[2], "../dat/leap/cmd/leaprc.ff99SB", "", 0);

allocate m_xyz[ 3*m.natoms ]; allocate f_xyz[ 3*m.natoms ];
allocate v[ 3*m.natoms ];
setxyz_from_mol( m, NULL, m_xyz );

mm_options( "cut=25.0, ntpr=10, nsnb=999, gamma_ln=5.0" );

HB_init(fopen(argv[3], "r"));
mme_init( m, NULL, "::ZZZ", dummy, NULL );
fret = mme( m_xyz, f_xyz, 1 );
printf( "Initial energy is %8.3f\n", fret );

dgrad = 0.1;
ier = conjgrad( m_xyz, 3*m.natoms, fret, mme, dgrad, 10.0, 100 );
setmol_from_xyz( m, NULL, m_xyz );
putpdb( "gcgc.min.pdb", m );