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about CFCMC potential
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Topic: about CFCMC potential (Read 2426 times)
zhaoli2023
Newbie
Posts: 4
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!!!
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David Dubbeldam
Full Member
Posts: 230
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).
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zhaoli2023
Newbie
Posts: 4
Re: about CFCMC potential
«
Reply #2 on:
February 08, 2020, 08:50:57 AM »
Thanks for your reply!
I get it.
Best,
Zhao
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about CFCMC potential