iRASPA Community
RASPA => Simulation algorithms and theory => Topic started by: zhaoli2023 on December 20, 2019, 04:48:57 AM
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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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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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Thanks for your reply!
I get it.
Best,
Zhao