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();