[AMBER] interpolated corrections

From: Pedro Miguel Reis Figueiredo <pmrfigueiredo.cnc.uc.pt>
Date: Mon, 29 Nov 2021 13:59:58 +0000

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!

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Received on Mon Nov 29 2021 - 06:30:03 PST
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