Dear all.
In LMOD minimization using NAB, I got trajectory coordinates from lmod_traj below. But there are much fluctuation on energy distribution of obtained coordinates. I think in the process of obtaining trajectory coordinates seems to have been wrong.
please let me know. thanks.
>> NAB
lmod_opt_init( lo, xo );
lo.niter = 200;
lo.nconf = 50;
lo.minim_grms = 0.0001;
lo.nrotran_dof = 6;
lo.energy_window = 50.00;
lo.eig_recalc = lo.niter+1;
lo.ndim_arnoldi = 0;
lo.lmod_restart = 10;
lo.n_best_struct = 1;
lo.mc_option = 1;
lo.rtemp = 1.5;
lo.lmod_step_size_min = 1.0;
lo.lmod_step_size_max = 1.5;
lo.nof_lmod_steps = 0;
lo.lmod_relax_grms = 1.0;
lo.nlig = 0;
lo.print_level = 2;
xo.ls_maxatmov = 0.15;
allocate conflib[ lo.nconf * 3*natm ];
allocate lmod_traj[ (lo.niter+1) * 3*natm ];
mm_options( "ntpr=999, gb=1, cut=999.0, scee=1.0, scnb=1.0, diel=C" );
mme_init( mol, NULL, "::ZZZ", dummy, NULL );
mme( x, g, 1 );
glob_min_energy = lmod( natm, x, g, ene, conflib, lmod_traj, lig_start, lig_end, lig_cent, tr_min, tr_max, rot_min, rot_max, xo, lo );
if( mytaskid == 0 ) {
printf( " Glob. min. E = %12.3lf kcal/mol\n", glob_min_energy );
}
for ( k = 1; k <= 3*natm; k = k+1)
v[k] =0.0;
iter_lee = lo.niter;
for( j = 1; j <= iter_lee; j = j+1 )
{
rstf = sprintf("traj_%04d.rst", j);
putxv( rstf, rstf , natm, 0.0, lmod_traj[3*natm*(j-1)+1], v[ 1 ]);
}
Sangmin Lee
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Received on Thu Nov 08 2012 - 22:30:02 PST
