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(parent: 02f6947) | patch
Move soft-core parameters to interaction_const_t
authorBerk Hess <hess@kth.se>
Mon, 22 Jun 2020 10:56:00 +0000 (10:56 +0000)
committerChristian Blau <cblau.mail@gmail.com>
Mon, 22 Jun 2020 10:56:00 +0000 (10:56 +0000)
commitea2b13ae71c57af94f15d3f30ba11f093928017c
treec5119213d7cee683e2e1d32b243da9b1dd892ff3tree | snapshot
parent02f694787c2a0840384cf987c7db8e2348c1376ecommit | diff
Move soft-core parameters to interaction_const_t

The soft-core free-energy parameters for use in the kernels have been
put in a separate struct called SoftCoreParameters
and have been moved from t_forcerec to interaction_const_t.
docs/release-notes/2021/major/removed-functionality.rst diff | blob | history
docs/user-guide/environment-variables.rst diff | blob | history
src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp diff | blob | history
src/gromacs/listed_forces/pairs.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/mdtypes/CMakeLists.txt diff | blob | history
src/gromacs/mdtypes/forcerec.h diff | blob | history
src/gromacs/mdtypes/interaction_const.cpp [new file with mode: 0644] blob
src/gromacs/mdtypes/interaction_const.h diff | blob | history
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