[gmx-users] Minimum periodic distance
tsjerkw at gmail.com
Sun May 29 14:10:41 CEST 2011
> "shortest periodic distance is 1.39714 (nm) at time 21824 (ps),
> between atoms 2062 and 3688"
> where 2062 is a protein atom and 21824 is a water molecule.
21824 is the time in ps at which the two atoms indicated, 2062 and
3688, are at the short distance given. You can dump the frame with
trjconv and have a look. Probably your molecule stretched, or you
solvated in a rectangular box and the protein rotated. In the first
case, set a larger distance, in the second, use a rhombic
Tsjerk A. Wassenaar, Ph.D.
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
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