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(parent: 8683551) | patch
Introduce Andersen temperature coupling for modular simulator
authorPascal Merz <pascal.merz@me.com>
Mon, 31 May 2021 00:10:49 +0000 (18:10 -0600)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 31 May 2021 06:33:26 +0000 (06:33 +0000)
commit08f069f550f1a2e6c8ebd425f84d02590094748e
tree465fe66707ba30176aefafa31035a2d1fe8e2eaftree | snapshot
parent86835512c48db16ea4359402ec6c7555c1f6f8bbcommit | diff
Introduce Andersen temperature coupling for modular simulator

This introduces the `andersen` and `andersen-massive` temperature coupling
for modular simulator. Since reshuffeling the velocities does require a
constraining step, the Andersen temperature coupling uses the composite
element to combine the Andersen element with a constraining element.

Refs #3423, refs #3417
src/gromacs/modularsimulator/andersentemperaturecoupling.cpp [new file with mode: 0644] blob
src/gromacs/modularsimulator/andersentemperaturecoupling.h [new file with mode: 0644] blob
src/gromacs/modularsimulator/modularsimulator.cpp diff | blob | history
src/programs/mdrun/tests/simulator.cpp diff | blob | history
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