Introduce expanded ensemble in modular simulator
authorPascal Merz <pascal.merz@me.com>
Wed, 22 Sep 2021 07:53:11 +0000 (07:53 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 22 Sep 2021 07:53:11 +0000 (07:53 +0000)
commit5547142501f060da23496a94dabba6f6ad0117a2
treedde1cedb587777da4293911f32d6192043bc907b
parentf190fa59b4a72390b2aea2e74b4960941098ce4d
Introduce expanded ensemble in modular simulator
src/gromacs/fileio/checkpoint.cpp
src/gromacs/mdlib/md_support.cpp
src/gromacs/modularsimulator/expandedensembleelement.cpp [new file with mode: 0644]
src/gromacs/modularsimulator/expandedensembleelement.h [new file with mode: 0644]
src/gromacs/modularsimulator/modularsimulator.cpp