Move dispersion correction call to do_force()
authorBerk Hess <hess@kth.se>
Fri, 26 Jun 2020 08:30:32 +0000 (08:30 +0000)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Fri, 26 Jun 2020 08:30:32 +0000 (08:30 +0000)
commiteebc36c13bf6d15f6beb7cef951c8c6e8a91dc9d
treeeab0bce242cb71cc34ff94bac729ab616fe3df4b
parentd2ba568ac6d5d3b6a1ef996618a1367307872d03
Move dispersion correction call to do_force()

The call to dispersion correction was in compute_globals(), which
should only compute globals, not compute energies. Moving the call
to do_force() simplifies the logic, as correcting the virial before
computing the pressure removes the need to correct the pressure.
src/gromacs/mdlib/dispersioncorrection.h
src/gromacs/mdlib/enerdata_utils.cpp
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/md_support.h
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/rerun.cpp
src/gromacs/modularsimulator/computeglobalselement.cpp