[AMBER] How to calculate energy change between two conformations

From: Kshatresh Dutta Dubey <kshatresh.gmail.com>
Date: Thu, 4 Dec 2014 17:28:57 +0200

Dear All,

I want to calculate the free energy difference between two conformations
using Amber. The protein exists in open and closed states and the crystal
structures are also available. Is there any way where I can simulate
starting structure (open state) towards a reference structure (closed
sate). I will be thankful if someone suggests me any idea in this
direction.

Regards
Kshatresh

-- 
With best regards
************************************************************************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel
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Received on Thu Dec 04 2014 - 07:30:02 PST