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, closure=hnc, ngx=16, ngy=16, ngz=16");
mm_options( "solvboxx=32, solvboxy=32, solvboxz=32, buffer=-1, solvcut=99,verbose=1");
mm_options( "apply_rism_force=0, mdiis_del=0.5");
mm_options( "xvvfile=../rism1d/spc-kh/spc.xvv.save");
mme_init( m, NULL, "::Z", m_xyz, NULL);

setxyz_from_mol( m, NULL, m_xyz );

ier = md(3*m.natoms,1,m_xyz,m_f,m_v, mme );

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

mme_timer();