[gmx-users] center of masses inappropriate
Mark.Abraham at anu.edu.au
Wed Dec 24 07:42:14 CET 2008
Rongliang Wu wrote:
> Hello, gmx-users，
> I report here that the center of mass calculated in g_traj, g_rdf, g_clustsize etc does not take into account the pbc conditions, for example the center of mass of cluster cutted by the box vector has position near the box center while it should be close to the box boundary.
> i wonder how to tackle this problem?
Please start by reporting what GROMACS version you were using.
You will need to give more substantiation of your claim - a small
example of the erroneous behaviour of g_traj should be easy for you to
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