molecule m; float x[1080], fret; m = getpdb("G17-vac-min.pdb"); readparm(m, "G17-vac.top"); getxyz("G17-vac-min.rst",360,x); mm_options("cut=999, ntpr=10, nsnb=99999, diel=C, gb=0, dielc=1.0"); mme_init(m, NULL, "::Z", x, NULL); setxyz_from_mol(m, NULL, x); //conjugate gradient minimization conjgrad(x,3*m.natoms,fret,mme,0.005,0.01,3000); //newton-raphson minimization mm_options( "ntpr=1" ); newton(x,3*m.natoms,fret,mme,mme2,0.000000000001,0.0,2000); //get normal modes nmode(x,3*m.natoms,mme2,2000,0,0.0,0.0,0);