Hi Ashok,
>
> 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.
> Here is the output
> Reading parm file (asa.top)
...the rms gradient seems way too large for starting Newton-Raphson
minimization (and for obtaining thermodynamic quantities that make any
sense). I'd like to take a look ath the problem myself, but for that I'd
need prmtop, pdb and nab-source.
best,
Andreas
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Received on Sun Jan 11 2009 - 01:07:06 PST
