Thank you very much, Dr. Case. It solve my problem. I read the amber
manual, but still did not get wich option I should use for my issue. Do you
have any general idea that which version of GB is good for which kind of
system.
Thank you again,
William
----- Original Message -----
From: "David A. Case" <case.scripps.edu>
To: <amber.scripps.edu>
Sent: Monday, August 21, 2006 1:10 PM
Subject: Re: AMBER: GBSA EGB = NaN
> On Mon, Aug 21, 2006, William Wei wrote:
> >
> > For the IGB, I used 4. The amberversion I am using is amber 7. Is this
> > version too old? I do not know if this version have option IGB=5 or
not.
>
> Try igb=1 just on a single snapshot, to see if the NaN problem goes away.
> That might help localize the problem.
>
> ...dac
>
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Received on Wed Aug 23 2006 - 06:07:11 PDT
