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(parent: f900fab) | patch
Fix grompp unbound atom check
authorBerk Hess <hess@kth.se>
Mon, 2 Mar 2020 16:42:03 +0000 (17:42 +0100)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 2 Mar 2020 18:16:43 +0000 (19:16 +0100)
commit916e2eaa0eb7ed643352a6b5c11db91eb1f4d985
tree655c7ee4c3fdec352dfd18a396edd07b2effdf7etree | snapshot
parentf900fab22d1190f3fc7c6d3f8fdc68b9e488cf27commit | diff
Fix grompp unbound atom check

The check in grompp for unbound atoms would check for any
potential (and constraints) instead of only potentials involving
two atoms. This enabled false negatives.

Change-Id: I677b86a4e4bbe8cd0c6a8a0bf43983be622edfa6
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
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