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import logging | |
import pickle | |
import numpy as np | |
from openmmtools.integrators import PeriodicNonequilibriumIntegrator | |
from simtk import unit | |
from simtk import openmm | |
import argparse | |
import os | |
import time | |
import mdtraj as md |
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<?xml version="1.0" ?> | |
<System openmmVersion="7.5" type="System" version="1"> | |
<PeriodicBoxVectors> | |
<A x="2" y="0" z="0"/> | |
<B x="0" y="2" z="0"/> | |
<C x="0" y="0" z="2"/> | |
</PeriodicBoxVectors> | |
<Particles> | |
<Particle mass="1.008"/> | |
<Particle mass="12.01"/> |
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