free energy pertubation,binding energy and constant

From: s.bora erdemli (
Date: Tue Jun 28 2005 - 14:30:07 CDT

Hi all;

I am trying to use FEP mtehod with NAMD. I would like to calculate binding free energy change and maybe the binding constant.
I wonder if there is anybody who tried it before. I need help about the usage of FEP and the principles of FEP calculation. the tutorial on the web is not easy to understand without basic knowledge about FEP. I did not have access to the some references behind this tutorial. Therefore, as I said before I need help....

thank you very much in advance


Sabri Bora Erdemli
Research and Teaching Asistant
Computational Sciences and Engineering
Koc Universitesi pk.218 34550
sariyer/Istanbul TURKEY
tel no: 02123381736

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