biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: ee15399) | patch
grompp: fix the -ref <file> option
authorGilles Gouaillardet <gilles@rist.or.jp>
Wed, 11 Mar 2020 01:05:19 +0000 (10:05 +0900)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 12 Mar 2020 12:41:34 +0000 (13:41 +0100)
commitf7d8558332b66eefbed6c418a37abca0a039b5f4
treea79e5ff2d3e41e00a7dffcaebd0e84468727b81ctree | snapshot
parentee15399a600fdbe202ce6301f30138f373c33d06commit | diff
grompp: fix the -ref <file> option

Mark <file> optional (e.g. ffALLOW_MISSING).

A typical usage is
gmx grompp -ref rotref[.trr]
in which grompp will use rotref.0.trr, rotref.1.trr and so on,
but not rotref.trr. The easiest fix is hence to mark the file as optional.

Change-Id: Ide2947f57580b680d4f5f04ada22fd67d5fb0f93
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
Local GROMACS mirror with custom stuff