[gmx-users] g_dist producing inconsistent values

Mark Abraham mark.abraham at anu.edu.au
Thu Feb 7 15:30:32 CET 2008

> I've since found the source of my problem - the program was measuring the
> (marginally shorter) distance across the PBC boundary, rather than the
> distance within the box.  Unfortunately there doesn't seem to be a way to
> turn PBC images off (correct me if I'm wrong?), so I guess I'm going to do
> some jiggerypokery with the data and some math.

Translate some relevant group to the box center with trjconv, and then
expand the box size in whatever format you have the structure(s)?


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