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tsoc
openmm
Commits
3c7eef3d
Unverified
Commit
3c7eef3d
authored
Apr 18, 2023
by
Peter Eastman
Committed by
GitHub
Apr 18, 2023
Browse files
Check units for LocalEnergyMinimizer.minimize() (#4035)
parent
13b93e62
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2
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openmmapi/include/openmm/LocalEnergyMinimizer.h
openmmapi/include/openmm/LocalEnergyMinimizer.h
+1
-1
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+1
-0
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openmmapi/include/openmm/LocalEnergyMinimizer.h
View file @
3c7eef3d
...
...
@@ -58,7 +58,7 @@ public:
* @param context a Context specifying the System to minimize and the initial particle positions
* @param tolerance this specifies how precisely the energy minimum must be located. Minimization
* will be halted once the root-mean-square value of all force components reaches
* this tolerance. The default value is 10.
* this tolerance
(in kJ/mol/nm)
. The default value is 10.
* @param maxIterations the maximum number of iterations to perform. If this is 0, minimation is continued
* until the results converge without regard to how many iterations it takes. The
* default value is 0.
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
3c7eef3d
...
...
@@ -506,4 +506,5 @@ UNITS = {
(
"NoseHooverIntegrator"
,
"setMaximumPairDistance"
)
:
(
None
,
(
"unit.nanometer"
,)),
(
"DrudeNoseHooverIntegrator"
,
"getMaxDrudeDistance"
)
:
(
"unit.nanometer"
,
()),
(
"DrudeNoseHooverIntegrator"
,
"setMaxDrudeDistance"
)
:
(
None
,
(
"unit.nanometer"
,)),
(
"LocalEnergyMinimizer"
,
"minimize"
)
:
(
None
,
(
None
,
"unit.kilojoules_per_mole/unit.nanometer"
,
None
)),
}
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