Add grompp warning with use of GROMOS FF
authorBerk Hess <hess@kth.se>
Thu, 7 Mar 2019 17:41:25 +0000 (18:41 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 31 Jul 2019 12:04:21 +0000 (14:04 +0200)
commit3c14bc8b77584e99bb3c4c1d23b9495199aa8632
treec5ab87450492f8627aa16e061f11e0c0a2634b17
parente171ead07f17a4fcb237b1713396930d4737a422
Add grompp warning with use of GROMOS FF

Added OPLS-based simulation database entry to replace
the current GROMOS-based one, to avoid simulations triggering
warnings when this is not the intent of the test case.

This commit was cherry-picked from release-2019 and updated for master
branch. The latter makes more widespread use of the GROMOS test setup
that we wish to replace.

Split some PME tests so that we test normal PME with xyz PBC
separately from walls with xy PBC.

Removed unused duplicate files in testing.

Refs #2884

Change-Id: I55afcf7ea5b423fa27792acebe09ea520b475974
docs/release-notes/2019/2019.2.rst
src/gromacs/gmxpreprocess/tests/spc-and-methanol.gro [deleted file]
src/gromacs/gmxpreprocess/tests/spc-and-methanol.top [deleted file]
src/gromacs/gmxpreprocess/topio.cpp
src/programs/mdrun/tests/pmetest.cpp
src/programs/mdrun/tests/refdata/PmeTest_ScalesTheBox.xml
src/programs/mdrun/tests/refdata/PmeTest_ScalesTheBoxWithWalls.xml [new file with mode: 0644]
src/testutils/simulationdatabase/spc-and-methanol.gro