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!
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 29 2021 - 06:30:03 PST
