molecule m; float m_xyz[2000]; float dgrad, fret; int natom, ier; m = getpdb("2.pdb"); readparm(m, "2.prmtop"); natom = countmolatoms(m, NULL); mm_options( "cut=999., ntpr=10, nsnb=100, diel=R"); mme_init( m, "::*[PT'],H5'*", "::Z", m_xyz, NULL); dgrad = 3*natom*0.0001; setxyz_from_mol( m, NULL, m_xyz ); ier = conjgrad(m_xyz, 3*natom, fret, mme, dgrad, 10.0, 10 ); mme_timer();