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Re: [lammps-users] High pressure fluctuations with ReaxFF
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Re: [lammps-users] High pressure fluctuations with ReaxFF


From: "Chowdhury, Sanjib Chandra" <sanjib@...2437...>
Date: Wed, 30 Aug 2017 13:24:07 +0000

Is it crystalline or amorphous PE? You could increase the model size to reduce noise.

 

Sanjib

 

From: Rajesh [mailto:creativeidleminds@...24...]
Sent: Wednesday, August 30, 2017 8:49 AM
To: LAMMPS Users Mailing List <lammps-users@lists.sourceforge.net>
Subject: [lammps-users] High pressure fluctuations with ReaxFF

 

Dear lammps users

 

I am trying to deform polyethylene using fix deform command with ReaxFF with NPT ensemble. But I am getting huge pressure fluctuations in pressure pxx, pyy and pzz. How can I avoid these fluctuations? This may not be lammps specific question but experienced users can answer it. 

 

 

Thanks

 

 

Rajesh.