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Re: [ESPResSo-users] configuration

From: Salim Maduar
Subject: Re: [ESPResSo-users] configuration
Date: Wed, 13 Apr 2016 11:06:12 +0300

Hello, Nairhita
By default Espresso uses periodic boundary conditions in 3D.
However for the purposes of integration it records absolute positions of particles.
So it is OK to get positions of particle outside the box.
If you need folded positions, you simply use the following commands in tcl:
part $pid print folded_position
instead of :
part $pid print position
You can also look at folded position by recording pdb-file:
writepdb "filename.pdb" -folded
 Best Regards,
 Salim Maduar
 Junior Scientific Fellow,
 Frumkin Institute of Physical Chemistry and Electrochemistry,
 Russian Academy of Sciences
 Moscow, Russia
 Email: address@hidden
13.04.2016, 10:51, "Nairhita Samanta" <address@hidden>:
Hi all!
      I had one doubt regarding the configuration file generated by espresso. I wanted to know if I have a cubic box with box_l=10.0, then how do I get position of particles x= -46.0274 y=-15.5223 z=26.6389 in the .config file generated during a simulation. Is this because of periodic boundary condition? In that case how do I correct it. Logically I should not have positions more than 10.

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