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Re: [lammps-users] intramolecular interactions
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Re: [lammps-users] intramolecular interactions


From: "Sridhar,S Arun Srikant" <ss3763@...1685...>
Date: Fri, 30 Jun 2017 20:31:41 +0000

Hi.


You can easily test this by looking at the thermo output 


thermo_style custom step epair



Arun 


From: jo jo <jojo412202@...24...>
Sent: Friday, June 30, 2017 1:42:17 PM
To: lammps-users@lists.sourceforge.net
Subject: [lammps-users] intramolecular interactions
 
Hello,

I would like to turn on 1-4 interactions in a polarizable (drude oscillator) co2 model in lammps.  I read in the lammps manual that using the Thole damping function turns on intramolecular interactions regardless of what is written in special bonds, is my understanding correct in this?  Are all intramolecular interactions (1-2, 1-3, 1-4, etc) turned on by the Thole damping function? Or only certain ones? 

Thanks!