import bemd
from vector3d import Vector3d, pos_distance
import os
def goto_dir(d):
if not os.path.isdir(d):
os.makedirs(d)
os.chdir(d)
goto_dir('carbon')
out_name = 'carbon'
el_mass = 2
particles = []
particles.append(bemd.Particle(+4, 18, 500, 0.05, Vector3d(0.0, 0.0, 0.0)))
for v in bemd.spherical_vecs(4, 3):
particles.append(bemd.Particle(-1, el_mass, 500, 0.9, v))
bemd.run_md(
particles, out_name, 8000, 1, 0.001,
[bemd.coulomb, bemd.lj], n_save=50)
goto_dir('..')
os.system('python vmdtraj.py carbon/carbon')
import os
import bemd
from vector3d import Vector3d
if not os.path.isdir('nitrogen'):
os.makedirs('nitrogen')
os.chdir('nitrogen')
el_mass = 18
out_name = 'nitrogen'
particles = []
particles.append(bemd.Particle(+5, 18, 500, 0.05, Vector3d(0.0, 0.0, 0.0)))
for v in bemd.spherical_vecs(2, 0.3):
particles.append(bemd.Particle(-1, el_mass, 500, 0.3, v))
for v in bemd.spherical_vecs(3, 3):
particles.append(bemd.Particle(-1, el_mass, 500, 0.9, v))
bemd.run_md(
particles, out_name, 20000, 2, 0.001,
[bemd.coulomb, bemd.lj], n_save=20)
os.chdir('..')
os.system('python vmdtraj.py nitrogen/nitrogen')