[AMBER] the real binding free energy

From: bmartini <bmartini.ibt.unam.mx>
Date: Wed, 25 Apr 2012 21:34:21 -0500

 Hello everybody
 I have a couple of questions. I have recently performed molecular
 dynamic simulations on Amber and I am interested in obtaining the free
 energy and entropic contribution of the complex formation, therefore I
 have used the MMPBSA method to obtain both thermodynamic terms. However,
 I am wondering how can I obtain the real free energy and entropy
 contribution to binding? My question is because in the amberĀ“s tutorial
 I read that I have to keep in mind that both results are not equal to a
 real one.


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Received on Wed Apr 25 2012 - 20:00:03 PDT
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