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


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 4 Aug 2017 08:25:34 -0600

Is any other quantity (e.g. the wall interaction) being added
to the system pe?

If you take away the walls (even for timestep 0) do the 2 PEs
match?

Steve

On Wed, Aug 2, 2017 at 11:25 PM, Lamm Gro <lammgro@...24...> wrote:
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. 

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