[gmx-developers] Intramolecular distances with g_dist

[Berk Hess]

Hi,

A -intra switch sounds reasonable.

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

Cheers,

Berk

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
>