// Try some molecular mechanics. check r6 gb

molecule m;
int ier;
float m_xyz[dynamic], f_xyz[dynamic];
float dgrad, fret;

m = getpdb("asp.pdb");
allocate m_xyz[3*m.natoms];
allocate f_xyz[3*m.natoms];

readparm(m, "asp.top");

mm_options("rgbmax=100., cut=100.0, ntpr=100, nsnb=999, gb_debug=1, gb=8, diel=C");
mm_options("gb=8");
mme_init(m, NULL, "::ZZZZ", m_xyz, NULL);
setxyz_from_mol( m, NULL, m_xyz );
mme( m_xyz, f_xyz, -1 );

mm_options("gb_debug=0");

// Do some conjugate gradients.
dgrad = 0.0005;
ier = conjgrad(m_xyz, 3*m.natoms, fret, mme, dgrad, 1.0, 3000);
if(mytaskid==0)
  printf( "conjgrad returns %d\n", ier );

mme_timer();