Author Topic: about CFCMC potential  (Read 176 times)

zhaoli2023

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about CFCMC potential
« 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!!!

David Dubbeldam

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Re: about CFCMC potential
« Reply #1 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).

zhaoli2023

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Re: about CFCMC potential
« Reply #2 on: February 08, 2020, 08:50:57 AM »
Thanks for your reply!
I get it.

Best,
Zhao