Created
June 19, 2015 16:01
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Static Dielectric Constant from MD_Traj
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import numpy as np | |
import mdtraj as md | |
from mdtraj.geometry.thermodynamic_properties import * | |
import mdtraj.utils.unit.unit_definitions as u | |
temperature=300 | |
traj = md.load('md_prod2.xtc', top='md_prod2.gro') | |
charge=np.genfromtxt('charges',dtype='f8',usecols=[0]) | |
charges=np.tile(charge,267) | |
print static_dielectric(traj, charges, temperature) |
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