[gmx-users] restraint numbering in g_disre output
Berk Hess
gmx3 at hotmail.com
Thu Jan 24 15:30:36 CET 2008
----------------------------------------
> Date: Thu, 24 Jan 2008 12:54:11 +0000
> From: bfmilne at ff.up.pt
> To: gmx-users at gromacs.org
> Subject: [gmx-users] restraint numbering in g_disre output
>
> Hi,
>
> When g_disre reports restraint violations in the *.log file, what do the
> restraint numbers correspond to?
>
> If I have say 5 restraints in index groups 0 1 2 2 3 and g_disre reports
> a violation on restraint 3 is is talking about index group 3 or the
> third restraint in the file - in this case index # 2?
g_disre should always print the index you supplied in the topology,
not i for the ith restraint.
Berk.
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