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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: Jo <jojo412202@...24...>
Date: Mon, 28 Aug 2017 17:31:08 -0400

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