molecule m; float m_xyz[2000]; float dgrad, fret; int ier; m = getpdb_prm("gbrna.pdb", "leaprc.rna.ff94", "", 1); mm_options( "ntpr=1, gb=1, kappa=0.10395, rgbmax=99., cut=99.0, diel=C "); mme_init( m, NULL, "::Z", m_xyz, NULL); dgrad = 3*m.natoms*0.0001; setxyz_from_mol( m, NULL, m_xyz ); ier = conjgrad(m_xyz, 3*m.natoms, fret, mme, dgrad, 10.0, 1 );