Skip to content

GitLab

Commit b04a0a94 authored by Charlles Abreu's avatar Charlles Abreu
Browse files

Fixed matrix dimension order in WellTemperedMetadynamics

parent fbfc55a5
Show whitespace changes
Inline Side-by-side
Showing with 2 additions and 2 deletions
wrappers/python/simtk/openmm/app/metadynamics.py
View file @ b04a0a94
...@@ -319,8 +319,8 @@ class WellTemperedMetadynamics(Metadynamics): ...@@ -319,8 +319,8 @@ class WellTemperedMetadynamics(Metadynamics):
self.saveFrequency = saveFrequency self.saveFrequency = saveFrequency
self._id = np.random.randint(0x7FFFFFFF) self._id = np.random.randint(0x7FFFFFFF)
self._saveIndex = 0 self._saveIndex = 0
self._selfBias = np.zeros(tuple(v.gridWidth for v in variables)) self._selfBias = np.zeros(tuple(v.gridWidth for v in reversed(variables)))
self._totalBias = np.zeros(tuple(v.gridWidth for v in variables)) self._totalBias = np.zeros(tuple(v.gridWidth for v in reversed(variables)))
self._loadedBiases = {} self._loadedBiases = {}
self._deltaT = temperature*(biasFactor-1) self._deltaT = temperature*(biasFactor-1)
varNames = ['cv%d' % i for i in range(len(variables))] varNames = ['cv%d' % i for i in range(len(variables))]
......
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