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RASPA => Simulation algorithms and theory => Topic started by: zhaoli2023 on December 20, 2019, 04:48:57 AM

Title: about CFCMC potential
Post by: zhaoli2023 on December 20, 2019, 04:48:57 AM

Hi Professor Dubbeldam,
I wonder is there a specific reason why energies are capped when using CFC (in potentials.c, PotentialValue function)? Is that because CF energies are harder to evaluate than traditional LJ 12-6?

Thanks for your help!!!

Title: Re: about CFCMC potential
Post by: David Dubbeldam on January 16, 2020, 06:17:31 PM

Energies are capped at high values to avoid numerical artifacts. In CFCMC, you can also use a small distance overlap criteria (as in the original CFCMC work of the Maginn-group).

Title: Re: about CFCMC potential
Post by: zhaoli2023 on February 08, 2020, 08:50:57 AM

Thanks for your reply!
I get it.

Best,
Zhao