Implement Berendsen and c-rescale pressure coupling for modular simulator
authorPascal Merz <pascal.merz@me.com>
Mon, 24 May 2021 04:27:50 +0000 (04:27 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 24 May 2021 04:27:50 +0000 (04:27 +0000)
commitda0109e7a131e9efe67b86bba5439b7fd96c36c4
treeda4b682876368731d2661e249d4f1cd7d15e8e06
parent363a1c253b00d7928b2704ff1bdc9bdf66cc1c4b
Implement Berendsen and c-rescale pressure coupling for modular simulator
src/gromacs/modularsimulator/firstorderpressurecoupling.cpp [new file with mode: 0644]
src/gromacs/modularsimulator/firstorderpressurecoupling.h [new file with mode: 0644]
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/modularsimulator/modularsimulatorinterfaces.h
src/gromacs/modularsimulator/simulatoralgorithm.cpp
src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.h
src/programs/mdrun/tests/simulator.cpp