Grompp error for mismatching nst for energy calulation and densityfitting
authorChristian Blau <cblau@gwdg.de>
Fri, 20 Sep 2019 09:50:33 +0000 (11:50 +0200)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 23 Sep 2019 10:01:51 +0000 (12:01 +0200)
commitc87229d67b63ca58335bf87d7da36e72286383f9
treeba5d474fae8f4875f4c78427d34f8d8b5de95325
parent69f923e5a9c6772662757100c17a622b113b74d7
Grompp error for mismatching nst for energy calulation and densityfitting

When using multiple-time-stepping with density-guided simulations, the
energy evaluation frequency of the density-guided simulations must
match the "nstcalcenergy" option.

Change-Id: Ifcde8cada8a91540d69c9f91079bfc91c4415ba5
docs/reference-manual/special/density-guided-simulation.rst
src/gromacs/applied_forces/densityfitting.cpp
src/gromacs/applied_forces/densityfittingoptions.cpp
src/gromacs/applied_forces/densityfittingoptions.h
src/gromacs/gmxpreprocess/grompp.cpp
src/gromacs/gmxpreprocess/readir.cpp
src/gromacs/gmxpreprocess/readir.h
src/gromacs/gmxpreprocess/tests/readir.cpp
src/gromacs/utility/mdmodulenotification.h
src/programs/mdrun/tests/densityfittingmodule.cpp