Unverified Commit 4ffc9e3f authored by peastman's avatar peastman Committed by GitHub
Browse files

Merge pull request #1935 from jchodera/fix-forcefield

Remove optimization to ForceField's LennardJonesGenerator that was causing issues with CHARMM conversion
parents 76d0252c 03f87950
...@@ -2439,11 +2439,6 @@ class LennardJonesGenerator(object): ...@@ -2439,11 +2439,6 @@ class LennardJonesGenerator(object):
# Create the exceptions. # Create the exceptions.
bondIndices = _findBondsForExclusions(data, sys) bondIndices = _findBondsForExclusions(data, sys)
if self.lj14scale == 1:
# Just exclude the 1-2 and 1-3 interactions.
self.force.createExclusionsFromBonds(bondIndices, 2)
else:
forceCopy = deepcopy(self.force) forceCopy = deepcopy(self.force)
forceCopy.createExclusionsFromBonds(bondIndices, 2) forceCopy.createExclusionsFromBonds(bondIndices, 2)
self.force.createExclusionsFromBonds(bondIndices, 3) self.force.createExclusionsFromBonds(bondIndices, 3)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment