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(parent: 9088f06) | patch
Added class for making QMMM-related topology modifications
authorDmitry Morozov <aracsmd@gmail.com>
Tue, 14 Sep 2021 07:57:27 +0000 (07:57 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 14 Sep 2021 07:57:27 +0000 (07:57 +0000)
commit250d67b01d26e602169d8415daa121abd729b56b
treea1938f541b165c615b9f8de1432839ff16e31cb1tree | snapshot
parent9088f06a56c6122f21a47e3f06509ce1737465efcommit | diff
Added class for making QMMM-related topology modifications
src/gromacs/applied_forces/qmmm/CMakeLists.txt diff | blob | history
src/gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.cpp [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.h [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/CMakeLists.txt diff | blob | history
src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMTopologyPreprocessorTest_RemovingQMVsites.xml [new file with mode: 0644] blob
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