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Commit 1d11b995 authored by peastman's avatar peastman
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Merge pull request #1201 from rmcgibbo/gmx-include 

No GMX include directory in example
parents 84cf2d08 27047bc3
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examples/simulateGromacs.py
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...@@ -4,7 +4,7 @@ from simtk.unit import * ...@@ -4,7 +4,7 @@ from simtk.unit import *
from sys import stdout from sys import stdout
gro = GromacsGroFile('input.gro') gro = GromacsGroFile('input.gro')
top = GromacsTopFile('input.top', periodicBoxVectors=gro.getPeriodicBoxVectors(), includeDir='/usr/local/gromacs/share/gromacs/top') top = GromacsTopFile('input.top', periodicBoxVectors=gro.getPeriodicBoxVectors())
system = top.createSystem(nonbondedMethod=PME, nonbondedCutoff=1*nanometer, constraints=HBonds) system = top.createSystem(nonbondedMethod=PME, nonbondedCutoff=1*nanometer, constraints=HBonds)
integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds) integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)
simulation = Simulation(top.topology, system, integrator) simulation = Simulation(top.topology, system, integrator)
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