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