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=12, ntpr=1, 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,0.001,0.001,20000); //newton-raphson minimization newton(x,3*m.natoms,fret,mme,mme2,0.0000001,0.0,1000); //get normal modes nmode(x,3*m.natoms,mme2,0,0,0.0,0.0,0);