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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Received on Wed Feb 14 2007 - 06:07:12 PST
