Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
f68adccc
Unverified
Commit
f68adccc
authored
Sep 30, 2021
by
Peter Eastman
Committed by
GitHub
Sep 30, 2021
Browse files
Fixed error in long range correction with force groups (#3261)
parent
aa8264d0
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
4 additions
and
0 deletions
+4
-0
openmmapi/src/CustomNonbondedForce.cpp
openmmapi/src/CustomNonbondedForce.cpp
+2
-0
platforms/common/src/CommonKernels.cpp
platforms/common/src/CommonKernels.cpp
+2
-0
No files found.
openmmapi/src/CustomNonbondedForce.cpp
View file @
f68adccc
...
...
@@ -53,6 +53,8 @@ CustomNonbondedForce::CustomNonbondedForce(const string& energy) : energyExpress
CustomNonbondedForce
::
CustomNonbondedForce
(
const
CustomNonbondedForce
&
rhs
)
{
// Copy everything and deep copy the tabulated functions
setForceGroup
(
rhs
.
getForceGroup
());
setName
(
rhs
.
getName
());
energyExpression
=
rhs
.
energyExpression
;
nonbondedMethod
=
rhs
.
nonbondedMethod
;
cutoffDistance
=
rhs
.
cutoffDistance
;
...
...
platforms/common/src/CommonKernels.cpp
View file @
f68adccc
...
...
@@ -1776,6 +1776,8 @@ public:
cc(cc), longRangeCoefficient(longRangeCoefficient), longRangeCoefficientDerivs(longRangeCoefficientDerivs), force(force) {
}
double computeForceAndEnergy(bool includeForces, bool includeEnergy, int groups) {
if ((groups&(1<<force->getForceGroup())) == 0)
return 0;
cc.getWorkThread().flush();
Vec3 a, b, c;
cc.getPeriodicBoxVectors(a, b, c);
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment