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tsoc
openmm
Commits
6a5cc4f2
Unverified
Commit
6a5cc4f2
authored
Jan 02, 2021
by
peastman
Committed by
GitHub
Jan 02, 2021
Browse files
Fixed documentation and units for minimizeEnergy() (#2972)
parent
c4603ad1
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1
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wrappers/python/simtk/openmm/app/simulation.py
wrappers/python/simtk/openmm/app/simulation.py
+6
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wrappers/python/simtk/openmm/app/simulation.py
View file @
6a5cc4f2
...
@@ -113,14 +113,16 @@ class Simulation(object):
...
@@ -113,14 +113,16 @@ class Simulation(object):
except
Exception
:
# OpenMM just raises Exception if it's not implemented everywhere
except
Exception
:
# OpenMM just raises Exception if it's not implemented everywhere
self
.
_usesPBC
=
topology
.
getUnitCellDimensions
()
is
not
None
self
.
_usesPBC
=
topology
.
getUnitCellDimensions
()
is
not
None
def
minimizeEnergy
(
self
,
tolerance
=
10
*
unit
.
kilojoule
/
unit
.
mole
,
maxIterations
=
0
):
def
minimizeEnergy
(
self
,
tolerance
=
10
*
unit
.
kilojoule
s_per_mole
/
unit
.
nanometer
,
maxIterations
=
0
):
"""Perform a local energy minimization on the system.
"""Perform a local energy minimization on the system.
Parameters
Parameters
----------
----------
tolerance : energy=10*kilojoules/mole
tolerance : force
The energy tolerance to which the system should be minimized
This specifies how precisely the energy minimum must be located. Minimization
maxIterations : int=0
is halted once the root-mean-square value of all force components reaches
this tolerance.
maxIterations : int
The maximum number of iterations to perform. If this is 0,
The maximum number of iterations to perform. If this is 0,
minimization is continued until the results converge without regard
minimization is continued until the results converge without regard
to how many iterations it takes.
to how many iterations it takes.
...
...
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