genion: prohibit ion placement close to non-solvent
authorChristian Blau <cblau@gwdg.de>
Wed, 16 Oct 2019 14:45:39 +0000 (16:45 +0200)
committerBerk Hess <hess@kth.se>
Fri, 18 Oct 2019 18:32:18 +0000 (20:32 +0200)
commit1639c73e8eeb4c5db1a5e5c555460d066a4e62d9
tree3a9f72d3f171d58a998a9a4e8591b9507cf87736
parent00c05bb5d2aa375f2462b2dc820279343990c44b
genion: prohibit ion placement close to non-solvent

Changes behaviour of genion so that "-rmin" does not only account for
distances between ions but everything that is not in the selected
solvent group.

Avoids unwanted replacement of crystal water ions in proteins and
very close placement of ions to proteins.

Change-Id: Ieb82352fac044ceae2f0d55504dcdf40305b9a61
docs/release-notes/2020/major/tools.rst
src/gromacs/gmxpreprocess/genion.cpp
src/gromacs/gmxpreprocess/tests/genion.cpp
src/gromacs/gmxpreprocess/tests/genion.tpr [deleted file]
src/gromacs/gmxpreprocess/tests/refdata/GenionTest_HighConcentrationIonPlacement.xml