From 9457e6db9a4f932f8d1810d645cf292139e39707 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Mon, 13 Jul 2015 14:16:42 +0200 Subject: [PATCH] Update advice about grompp -t grompp -t state.cpt does not copy coupling-algorithm state from a .cpt into the new .tpr, even though it can still do so from grompp -e. Refs #1775 Change-Id: I8c4d68fc8d3750b79f30c0f77115c80e1f3cf9b3 --- src/gromacs/gmxpreprocess/grompp.c | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/gromacs/gmxpreprocess/grompp.c b/src/gromacs/gmxpreprocess/grompp.c index 53bdb699c3..0983650920 100644 --- a/src/gromacs/gmxpreprocess/grompp.c +++ b/src/gromacs/gmxpreprocess/grompp.c @@ -1476,7 +1476,9 @@ int gmx_grompp(int argc, char *argv[]) "with [TT]-cpi[tt]. If you wish to change the ensemble or things", "like output frequency, then supplying the checkpoint file to", "[THISMODULE] with [TT]-t[tt] along with a new [TT].mdp[tt] file", - "with [TT]-f[tt] is the recommended procedure.[PAR]", + "with [TT]-f[tt] is the recommended procedure. Actually preserving", + "the ensemble (if possible) still requires passing the checkpoint", + "file to [gmx-mdrun] [TT]-cpi[tt].[PAR]", "By default, all bonded interactions which have constant energy due to", "virtual site constructions will be removed. If this constant energy is", -- 2.22.0