[AMBER] Interpolated Corrections

From: Pedro Miguel Reis Figueiredo <pmrfigueiredo.cnc.uc.pt>
Date: Tue, 30 Nov 2021 13:51:53 +0000

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!


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Received on Tue Nov 30 2021 - 06:00:04 PST
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