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tsoc
openmm
Commits
1dbc9a65
Commit
1dbc9a65
authored
Apr 19, 2014
by
Jason Swails
Browse files
Give users an easy way to clear the CMAP terms if they don't want to include any
correction maps in their calculations.
parent
d1cf2346
Changes
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wrappers/python/simtk/openmm/app/charmmpsffile.py
wrappers/python/simtk/openmm/app/charmmpsffile.py
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wrappers/python/simtk/openmm/app/charmmpsffile.py
View file @
1dbc9a65
...
...
@@ -1442,6 +1442,10 @@ class CharmmPsfFile(object):
""" Sets the box vectors """
self
.
box_vectors
=
stuff
def
deleteCmap
(
self
):
""" Deletes the CMAP terms from the CHARMM PSF """
self
.
cmap_list
=
TrackedList
()
def
_box_vectors_from_lengths_angles
(
a
,
b
,
c
,
alpha
,
beta
,
gamma
):
"""
This method takes the lengths and angles from a unit cell and creates unit
...
...
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