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[lammps-users] Pairstyle Thole with buck/coul/long
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[lammps-users] Pairstyle Thole with buck/coul/long


From: Agilio Padua <agilio.padua@...24...>
Date: Tue, 29 Aug 2017 11:48:07 +0200

> Hello,
> 
> I would like to pair Thole screened electrostatic calculations with Buckingham dispersion.  In paper referenced in the Drude Oscillator tutorial, it is stated that one way to do Thole screening is:
> 
>     pair_style hybrid/overlay lj/cut/coul/long 12.0 thole 2.6 12.0
> 
> For buckingham parameters, can I use: 
>  
>     pair_style hybrid/overlay buck/coul/long 12.0 thole 2.6 12.0?
> 
> My concern is that it appears pair style thole contributes to charge-charge interactions and so using both would double count the electrostatic interactions?  Should I use hybrid/overlay buck + lj/cut/thole/long (with 0 sigma and epsilon parameters)?
> 
> Thanks,
> 
> Jo

Hi,

There is no double counting of electrostatic interactions, so the first version should work.
However, the thole damping only affects the charges placed on Drude dipoles, not the full charges on the sites.

Agilio