AMBER Archive (2004)

Subject: AMBER: Sander TI

From: Cai, Yufeng (Yufeng.Cai_at_umassmed.edu)
Date: Mon Dec 20 2004 - 12:11:29 CST

Dear all,

       I am using Sander to perform TI calculating the differnce of free energy between a protein wildtype and mutant with an inhibitor. I am trying to decomposite the free energy by residues (or by atoms). Does anyone has any idea to do this in Sander? Thanks a lot.

yufeng

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