AMBER Archive (2007)

Subject: AMBER: quasiharnomic analysis

From: Hans Lee (indyhans2000_at_yahoo.com)
Date: Sun Feb 11 2007 - 15:12:52 CST

Dear Amber Users,
   
  I am trying to estimate the entropy change upon the binding of a ligand to a receptor using quasiharmonic analysis implemented in ptraj. Now I only have the 10ns MD trajectories of receptor-ligand complex. My question is if I can get the entropy change only from the complex trajectories or I have to have the solvated receptor and solvated ligand trajectories as well? Thanks for your help in advance!
   
 Regards,
   
- Hans

 
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