"ssh:/git@developer.sourcefind.cn:2222/OpenDAS/torchani.git" did not exist on "bfa3634604c7d120b9332cdc4ea61241c23198e4"
Commit 7bb2bb89 authored by Lee-Ping Wang's avatar Lee-Ping Wang
Browse files

Merge branch 'master' of https://github.com/leeping/openmm

parents 72726466 a85d163b
...@@ -757,7 +757,9 @@ class Modeller(object): ...@@ -757,7 +757,9 @@ class Modeller(object):
if atoms[i].element != elem.hydrogen: if atoms[i].element != elem.hydrogen:
# This is a heavy atom, so make it immobile. # This is a heavy atom, so make it immobile.
system.setParticleMass(i, 0) system.setParticleMass(i, 0)
context = Context(system, VerletIntegrator(0.0)) from simtk.openmm import Platform
plt = Platform.getPlatformByName('Reference')
context = Context(system, VerletIntegrator(0.0), plt)
context.setPositions(newPositions) context.setPositions(newPositions)
LocalEnergyMinimizer.minimize(context) LocalEnergyMinimizer.minimize(context)
self.topology = newTopology self.topology = newTopology
......
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