Dear Amber Users,
I am trying to perform interpolated corrections following the theory
presented in this article: doi.org/10.1021/jp049633g to correct PMFs
calculated with PM3/MM.
For what I have understood, I must implement a spline function as an
additional potential term to perform the MD with umbrella sampling
(equations 12 and 13). How can I add this additional potential to AMBER?
Thank you in advance!
Pedro
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Received on Tue Nov 30 2021 - 06:00:04 PST
