On Tue, 1 Mar 2011 11:37:04 +0100
Bala subramanian <bala.biophysics.gmail.com> wrote:
> Is there any way to check if the protein makes any contact with its
> periodic image during the simulation done with pbc.
I have written a very simple routine for rectangular boxes that will
report all such distances below a chosen threshold. The shortest
distance is reported too.
Have a look at
http://www.cse.scitech.ac.uk/cbg/software/ptraj/
Cheers,
Hannes.
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Received on Tue Mar 01 2011 - 09:00:04 PST
