LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] pair style table for Coulombic and dispersion pair interactions
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] pair style table for Coulombic and dispersion pair interactions


From: Michał Kański <michal.kanski@...2460...>
Date: Tue, 5 Sep 2017 09:23:06 +0000

The manual answers those questions:

http://lammps.sandia.gov/doc/pair_hybrid.html

http://lammps.sandia.gov/doc/kspace_style.html

 

Michal

 

 

From: Jo
Sent: wtorek, 5 września 2017 05:10
To: lammps-users@lists.sourceforge.net
Subject: [lammps-users] pair style table for Coulombic and dispersion pair interactions

 

Hello,

 

I would like to implement a simulation that utilizes tables for the pair potentials for both the short range coulombic interactions and the dispersion interactions.  The tables I made for the coulumbic interactions are short range and I would like for it to be combined with the ewald long range calculations using kspace.  I have not been able to get both sets of tables to work in the input file.

 

What I have tried:

 

hybrid overlay table linear 1500 ${cutoff} coul/long${cutoff}

pair modify pair coul/long table linear 1500

 

However, I get errors saying illegal pair_style.  How should I implement both tables at the same time?  How can I let lammps know that one set of the tables is for coulombic together with kspace ewald, and the other set is for dispersion?  

 

Also, for the coulombic tables, I made the potentials simply from (q*q/r)*damping_factor, is this adequate for it to fit together with kspace ewald?

 

Thank you!

 

Jo