molecule m;
float 	m_xyz[2000], m_f[2000], m_v[2000];
float 	dgrad, fret;
int 	ier, i; 

for(i =0; i<2000; i++){
      m_v[i] = 0;
      m_f[i] = 0;
}

m = getpdb("ala.pdb");
readparm(m, "ala.parm7");
mm_options( "e_debug=0, ntpr=1, ntpr_md=1, cut=999.0, dt=0.001, rattle=0, tempi=0, zerov=0");
mm_options( "rism=1, tolerance=1e-15, zerofrc=0, ntwrism=4");
mm_options( "grdspcx=2,grdspcy=2,grdspcz=2, verbose=1");
mm_options( "xvvfile=../rism1d/spc-kh/spc.xvv.save");
mm_options( "guvfile=guv, huvfile=huv, cuvfile=cuv");
mm_options( "quvfile=quv, chgdistfile=chgdist");
mme_init( m, NULL, "::Z", m_xyz, NULL);

setxyz_from_mol( m, NULL, m_xyz );

ier = md(3*m.natoms,4,m_xyz,m_f,m_v, mme );

if(mytaskid==0)
  printf( "md returns %d\n", ier );