Activate QMMM MDModule
authorDmitry Morozov <aracsmd@gmail.com>
Wed, 29 Sep 2021 17:49:01 +0000 (17:49 +0000)
committerChristian Blau <cblau.mail@gmail.com>
Wed, 29 Sep 2021 17:49:01 +0000 (17:49 +0000)
commit34dadf240683e112bd305e765ddf08fb2d50bfdf
tree336c23b254707791a336664695c9ef6b66d0805a
parente0da8cce105ec43120c59a6d64611cc3f4f2c610
Activate QMMM MDModule
13 files changed:
docs/user-guide/mdp-options.rst
src/gromacs/applied_forces/qmmm/qmmmforceprovider.cpp
src/gromacs/applied_forces/qmmm/qmmmoptions.cpp
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
src/gromacs/mdrun/mdmodules.cpp