Dear AMBER users and developers,
I am calculating free energy of interaction between a small molecule and a
polymer. To achieve this I want to adopt *Free Energy Perturbation
(FEP) *approach.
This method was frequently reported in literature in 90's and suffered a
drawback of slow convergence.
Up to AMBER 7 "Gibbs" module was used to perform FEP.
My question is whether or not it is possible to perform Free Energy
Perturbation using AMBER 10.
If yes, which module can be used in AMBER 10 to do the same?
Thanks in advance.
--
Chirag V. Vora <chiragvora.live.com>
Department of Pharmacoinformatics <http://pharmacoinformatics.tripod.com/>,
Natnl. Inst. of Pharm. Edu. and Res. (NIPER) <http://niper.ac.in>
*Sector 67, S.A.S. Nagar, *
*Punjab (INDIA) - 160 062, *
*Phone: +91-9814187740*
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Received on Thu Apr 28 2011 - 22:00:02 PDT
