[gmx-users] how to detect jumping to periodic image ?

[Anton Feenstra]

Sandeep Somani wrote:

> Hi all
> 
> Is there any utility to check if a given atom in a trajectory has jumped
> across to its image and the time of jump ? 

Try g_traj, it can plot coordinates of atoms (or the com of groups), 
which you can view with xmgrace, or analyze with e.g. awk.

For curiosity, why do you want to know?

-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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