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!!!
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).
Thanks for your reply!
I get it.
Best,
Zhao