AMBER Archive (2009)

Subject: Re: [AMBER] NAB entropy calcualtion

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Fri Jan 09 2009 - 07:13:32 CST

On Fri, Jan 09, 2009, chaitanya koppisetty wrote:
>
> I am working with a protein consisting of 6000 atoms and trying to
> calculate its entropy using NAB. Previously I had a memory issues and now
> we upgraded to 20GB of memory. However the run crashed producing the
> following output. It would be very helpful if someone could explain what
> the error means.

As Andreas indicated, you need to start from a much lower frms (gradient
rms) value, say around 10**-4 or even lower. Use xmin to get there,
then try newton-raphson.

...good luck...dac

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