Re: [ESPResSo-users] configuration

[Salim Maduar]

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

 

 Web: http://nanofluidics.phys.msu.ru/maduar.htm

 

 

 

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.
 

Regards,

Nairhita