bauer/lj_monte_carlo
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at vacuum space at very beginning

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danijoo
2017-01-28 19:59:49 +01:00
parent 81054e5551
commit a6630b0234
1 changed files with 10 additions and 1 deletions
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11
src/main.rs
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@@ -136,7 +136,8 @@ fn main() {
if rx.len() == num_particles { break; } if rx.len() == num_particles { break; }
} }
if vacuum_slab > 0.0 { // increase space in z // scale box in z for vacuum space above
if vacuum_slab > 0.0 {
let scale = vacuum_slab + 1.0; let scale = vacuum_slab + 1.0;
l_z *= scale; l_z *= scale;
volume *= scale; volume *= scale;
@@ -169,8 +170,16 @@ fn main() {
let mut trajectory : XYZTrajectory = XYZTrajectory::new(&format!("{}.xyz", output_prefix)); let mut trajectory : XYZTrajectory = XYZTrajectory::new(&format!("{}.xyz", output_prefix));
if output_minim { trajectory.write(&rx, &ry, &rz, num_particles, l_x, l_y, l_z, temperature, LJ_EPS, LJ_SIG, cutoff, true); } if output_minim { trajectory.write(&rx, &ry, &rz, num_particles, l_x, l_y, l_z, temperature, LJ_EPS, LJ_SIG, cutoff, true); }
// let vacuum_scale_step = (minim_steps as f64 * 0.1) as usize;
for step in 0..minim_steps+sample_steps { for step in 0..minim_steps+sample_steps {
// first minimizate solvent phase, then add vacuum slab
// if vacuum_slab > 0.0 && step == vacuum_scale_step { // increase space in z
// let scale = vacuum_slab + 1.0;
// l_z *= scale;
// volume *= scale;
// density /= scale;
// }
// select rnd particle // select rnd particle
let rnd_index = particle_range.ind_sample(&mut rng); let rnd_index = particle_range.ind_sample(&mut rng);