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tsoc
openmm
Commits
bb2c5f84
"wrappers/python/vscode:/vscode.git/clone" did not exist on "9c656d86d9a93aa778ab10a1e55a3796c1584fa7"
Commit
bb2c5f84
authored
Jul 16, 2009
by
Peter Eastman
Browse files
Fixed an error in the reference implementation of VariableLangevinIntegrator
parent
d147fc2c
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platforms/reference/src/SimTKReference/ReferenceVariableStochasticDynamics.cpp
...rc/SimTKReference/ReferenceVariableStochasticDynamics.cpp
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platforms/reference/src/SimTKReference/ReferenceVariableStochasticDynamics.cpp
View file @
bb2c5f84
...
@@ -378,7 +378,7 @@ int ReferenceVariableStochasticDynamics::updatePart1( int numberOfAtoms, RealOpe
...
@@ -378,7 +378,7 @@ int ReferenceVariableStochasticDynamics::updatePart1( int numberOfAtoms, RealOpe
RealOpenMM
vPrime
=
oldVelocities
[
ii
][
jj
]
*
fixedParameters
[
EM_V
]
+
RealOpenMM
vPrime
=
oldVelocities
[
ii
][
jj
]
*
fixedParameters
[
EM_V
]
+
inverseMasses
[
ii
]
*
forces
[
ii
][
jj
]
*
tau
*
(
one
-
fixedParameters
[
EM_V
])
+
inverseMasses
[
ii
]
*
forces
[
ii
][
jj
]
*
tau
*
(
one
-
fixedParameters
[
EM_V
])
+
vVector
[
ii
][
jj
]
-
fixedParameters
[
EM
_V
]
*
Vmh
;
vVector
[
ii
][
jj
]
-
fixedParameters
[
EM
]
*
Vmh
;
xPrime
[
ii
][
jj
]
=
atomCoordinates
[
ii
][
jj
]
+
vPrime
*
fix1
;
xPrime
[
ii
][
jj
]
=
atomCoordinates
[
ii
][
jj
]
+
vPrime
*
fix1
;
}
}
...
...
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