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[lammps-users] Thermo-style pe & compute pe
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[lammps-users] Thermo-style pe & compute pe


From: Lamm Gro <lammgro@...24...>
Date: Thu, 3 Aug 2017 14:25:36 +0900

Dear Lammps users ,

I have a question about the potential energy of the system that we can have as an output with thermo_style command and also compute pe command .

I am doing MD simulation on atoms confined between two Lennard-jones walls .
The potential energy that i get by "thermo_style" command is positive but with "compute pe" is negative ! 

Can you please let me know what probably can be the reason of this strange output ?! 

Thanks in advance.
Best,
Saeed.