|Subject:||[ESPResSo-users] Fwd: configuration|
|Date:||Wed, 13 Apr 2016 13:50:56 +0530|
Hello, NairhitaBy 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_positioninstead of :part $pid print positionYou can also look at folded position by recording pdb-file:writepdb "filename.pdb" -folded--
Best Regards,Salim MaduarJunior Scientific Fellow,Frumkin Institute of Physical Chemistry and Electrochemistry,Russian Academy of SciencesMoscow, RussiaEmail: firstname.lastname@example.org, 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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