// Try some molecular mechanics.

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=50, nsnb=999, gb=1, diel=C");
mme_init(m, NULL, "::ZZZZ", m_xyz, NULL);

// Do some conjugate gradients.
dgrad = 0.005;
setxyz_from_mol( m, NULL, m_xyz );
ier = conjgrad(m_xyz, 3*m.natoms, fret, mme, dgrad, 1.0, 500);

// Do some Newton-Raphson.
mm_options("ntpr=1");
dgrad = 1.e-12;
ier = newton(m_xyz, 3*m.natoms, fret, mme,mme2, dgrad, 0.0, 15);

// get the normal modes:
ier = nmode( m_xyz, 3*m.natoms,mme2, 20,3,0.5,0.5,0);
if(mytaskid==0)
  printf("nmode returns %d\n", ier );