On Thu, Feb 09, 2012, DEBOSTUTI GHOSHDASTIDAR wrote:
>
> I ran the minimization only by steepest descent and used the value of
> ncyc=500.
Please check carefully what happened during the minimzation. The energy at
step zero of a subsequent MD should match the energy at the end of the
minimization. Since you have very wrong energies at step 0 (see the "***"
entries), then either something went wrong on the minimization, or somehow the
MD is not starting from the ending structre of the minimization. [Or, maybe
some other problem, but those are the most likely explanation.]
....dac
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Received on Thu Feb 09 2012 - 09:00:03 PST
