[gmx-users] unfold the coordinates

Chandan Choudhury iitdckc at gmail.com
Sun Jan 22 08:02:54 CET 2012

Hi gmx-users !!

How does the gromacs unfolds the coordinates of the atoms when the
simulation is run using -pbc xyz ?

If a particle in subsequent time crosses the boundary say x / y or
both axis , then the box x/y or both vector(s) is added to obtain a folded
trajectory. While unfolding, an atom, there are two or more image points,
which one to choose. I think minimum image condition can handle this, but
do not know how. Can some of help me out.


Chandan kumar Choudhury
NCL, Pune
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