Skip to content

GitLab

Unverified Commit 30d4a4bb authored by peastman's avatar peastman Committed by GitHub
Browse files

Merge pull request #1974 from agrossfield/master 

allow the user to skip parameter condensing CHARMM parameters
parents 7164109e 80528f3b
Hide whitespace changes
Inline Side-by-side
Showing with 1 addition and 1 deletion
wrappers/python/simtk/openmm/app/charmmpsffile.py
View file @ 30d4a4bb
...@@ -740,7 +740,7 @@ class CharmmPsfFile(object): ...@@ -740,7 +740,7 @@ class CharmmPsfFile(object):
raise a ValueError raise a ValueError
""" """
# Load the parameter set # Load the parameter set
self.loadParameters(params.condense()) self.loadParameters(params)
hasbox = self.topology.getUnitCellDimensions() is not None hasbox = self.topology.getUnitCellDimensions() is not None
# Check GB input parameters # Check GB input parameters
if implicitSolvent is not None and gbsaModel not in ('ACE', None): if implicitSolvent is not None and gbsaModel not in ('ACE', None):
......
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