[AMBER] Free Energy Decomposition Problem

From: ozlem ulucan <ulucanozlem.yahoo.com>
Date: Mon, 9 Mar 2009 06:55:45 -0700 (PDT)

Dear Amber Users,

I am trying to compute free energy contribution of each residue using MM_GBSA. My system includes some non-standart residues such as mono-, di-, tri-methylated lysine and FE, ZN ions. I have already inserted the parameters for ZN and FE ions into mdread file as suggested in previous posts.( There is no problem with MM-GBSA/MM-PBSA calculations.) When I try to compute free energy decomposition I always face the same problem:

 'Missing values for MM BGAS'.

 I tried to find out which amber file includes this error message, but unfortunately I could not find. Any suggestions and comments will be highly appreciated.

Thanks in advance.

Koc University, TURKEY


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Received on Wed Mar 11 2009 - 01:10:31 PDT
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