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


From: Jo <jojo412202@...24...>
Date: Mon, 4 Sep 2017 23:07:30 -0400

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