RE: [AMBER] about IGB

From: Ross Walker <>
Date: Fri, 23 Apr 2010 22:55:43 -0700

Hi Geyan,

We'd need to see your input and output files to be able to help more. You
may have a bad starting structure that is being made worse when using GB.
How did you create your prmtop file?

Have you tried running the test cases to make sure everything works?

All the best

> -----Original Message-----
> From: [] On
> Behalf Of geyan
> Sent: Friday, April 23, 2010 6:09 PM
> To: amber-all
> Subject: [AMBER] about IGB
> Has anybody met this problem before?when performing sander by turning
> on the IGB flag,in my case doing minimization with IGB=1,I got the err
> output maily printed NaN and the rst file produced all reads NaN.As
> long as I turn it off,everything becames OK.Does anybody know what is
> wrong and how to figure it out?
> Due to my negligence to clean up my Inbox of my email,I release
> this issue again,sorry.
> appreciate anyone's help.
> --------------
> geyan
> 2010-04-24
> _______________________________________________
> AMBER mailing list

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Received on Fri Apr 23 2010 - 23:00:03 PDT
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