AMBER: Fluorine in GBSA

From: <aini.UMDNJ.EDU>
Date: Mon, 24 Nov 2003 09:38:38 -0500

Dear Ambers,

   I am trying to run a MD simulation on protein-ligand complex using GBSA. One
thing troubled me is that my ligand has F atom and sander doesn't have surface
area parameter for this atom. If I use gbsa = 0, the sander will run. My
question is if this kind of simulation (gbsa = 0) is reasonable using GB. And do
I need to modify some other parameters to accomadate gbsa = 0.
Thank you very much!


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Received on Mon Nov 24 2003 - 14:53:00 PST
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