Introduce a check (in grompp) that AWH FEP sampling is OK
authorMagnus Lundborg <magnus.lundborg@scilifelab.se>
Fri, 19 Feb 2021 17:23:19 +0000 (18:23 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Fri, 26 Feb 2021 08:48:24 +0000 (08:48 +0000)
commitfeca1cf51566b2373342c810369284026b8e5a3e
treefc4fb0fdea321ae63788ddfd03205d1ab09a1f35
parentd8cd16f885706c15d76adc39e66ad2192b5e2a3f
Introduce a check (in grompp) that AWH FEP sampling is OK

Ensure that awh-nstsample is a multiple of nstcalcenergy when
sampling an FEP dimension.

Fixes #3922
docs/release-notes/2021/2021.1.rst
src/gromacs/applied_forces/awh/read_params.cpp