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"vscode:/vscode.git/clone" did not exist on "94cb86141b716a93791c63cc7fc0e7f09ec543c5"
Commit 27047bc3 authored by Robert McGibbon's avatar Robert McGibbon
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No GMX include directory in example

parent 8eaf3c9c
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examples/simulateGromacs.py
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......@@ -4,7 +4,7 @@ from simtk.unit import *
from sys import stdout
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)
integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)
simulation = Simulation(top.topology, system, integrator)
......
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