[gmx-developers] Intramolecular distances with g_dist

Berk Hess hess at kth.se
Fri Jan 20 18:24:48 CET 2012


A -intra switch sounds reasonable.

g_mindist doesn't by coincidence already do what you want?



On 01/20/2012 06:02 PM, Martin Hoefling wrote:
> Hey Folks,
> Problem:
> g_dist reads PBC information from the tpr. To calculate intramolecular 
> distances, whole molecules and masses from tpr but no PBC treatment 
> would be nice.
> So far, my workaround is to preprocess trajectories and increase the 
> box size with trjconv. Any objections against a small patch 
> introducing a -nopbc or -intra switch? If not I would submit it to 
> gerrit for the 4.6 release.
> Best
> Martin

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