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[lammps-users] Accessing Interatomic distances from python via lammps python library
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[lammps-users] Accessing Interatomic distances from python via lammps python library


From: Dundar Yilmaz <duy42@...122...>
Date: Thu, 19 Oct 2017 11:52:21 -0400

Hi LAMMPS Users:
I am trying to develop an analysis project which runs lammps simulations from a python code via python library.
Is there anyway to access already calculated interatomic distances from python side as a pointer similar to coordinates with command:
lammps.extract_atom(“x”,3).
If not is it possible to implement? I am trying to avoid additional overhead to calculate already calculated distances at the python side.

Regards.

Dundar Yilmaz, Ph. D.
Post Doctoral Researcher 
Department of Mechanical and Nuclear Engineering 
138 Research East Building 
Penn State University 
University Park, PA 16802