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tsoc
openmm
Commits
8244403c
"platforms/vscode:/vscode.git/clone" did not exist on "f065df019d61591afe7bf9b7fcd60d1b2adde20b"
Commit
8244403c
authored
Oct 01, 2013
by
Robert McGibbon
Browse files
Simpler use of quantity
parent
ecd87763
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1
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wrappers/python/simtk/openmm/app/desmonddmsfile.py
wrappers/python/simtk/openmm/app/desmonddmsfile.py
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wrappers/python/simtk/openmm/app/desmonddmsfile.py
View file @
8244403c
...
...
@@ -31,9 +31,9 @@ from simtk import openmm as mm
from
simtk.openmm.app
import
forcefield
as
ff
from
simtk.openmm.app
import
Element
,
Topology
,
PDBFile
from
simtk.openmm.app.element
import
hydrogen
from
simtk.unit
import
(
Quantity
,
nanometer
,
angstrom
,
dalton
,
from
simtk.unit
import
(
nanometer
,
angstrom
,
dalton
,
radian
,
kilocalorie_per_mole
,
kilojoule_per_mole
,
radian
,
degree
,
elementary_charge
)
degree
,
elementary_charge
)
class
DesmondDMSFile
(
object
):
...
...
@@ -126,7 +126,7 @@ class DesmondDMSFile(object):
return
top
,
positions
def
createSystem
(
self
,
nonbondedMethod
=
ff
.
NoCutoff
,
nonbondedCutoff
=
Quantity
(
value
=
1.0
,
unit
=
nanometer
)
,
def
createSystem
(
self
,
nonbondedMethod
=
ff
.
NoCutoff
,
nonbondedCutoff
=
1.0
*
nanometer
,
ewaldErrorTolerance
=
0.0005
,
removeCMMotion
=
True
,
hydrogenMass
=
None
):
'''Construct an OpenMM System representing the topology described by this dms file
...
...
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