What output files are made during the calculation? Are there any errors or
warning messages in the minimization and/or nmode ouput files? It is
difficult to pinpoint an explanation for your result without examining the
output files. If you could attach those files it might help us troubleshoot
your problem.
-Bill
On Mon, May 17, 2010 at 9:29 PM, Rilei Yu <yulaomao1983.yahoo.com.cn> wrote:
> Dear Dr. Jason,
>
> I ever increased the number of minimization step to 20000, but it is still
> failed to calculate the entropy of the receptor.
> For the 3th time, I increase it to 30000, but everything is the same.
> For the 4th time, I increase the drms to 0.002, it still does not work.
>
> It looks like, it will not work on my system to calculate the entropy!
>
> Can you give me more suggestions?
>
> Rilei Yu
>
>
>
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Mon May 17 2010 - 19:00:07 PDT
