On Tue, Feb 19, 2013 at 12:11 AM, aneesh cna <aneeshcna.gmail.com> wrote:
> hi Jason,
>
> Thanks for your immediate reply. If that is the case, why the calculation
> completed successfully when I considered 20 frames.
In Amber 9, imin=5 does not work with decomposition (the decomp data never
gets 'reset' for each frame, so the values just accumulate). This was
fixed in Amber 11, but never back-ported to earlier versions. For only 20
frames, the values don't get large enough to overflow the output format in
the mdout file, so it can still be parsed.
> Can I trust the data
> I am getting for 20 frames?
>
No. You really need Amber 11 or later.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 19 2013 - 05:00:03 PST
