Hello,
On Mon, May 31, 2010 at 12:07 AM, Jim Miller <jimm2011.gmail.com> wrote:
> Dear Amber User
>
> Any one can inform me how to output partial part of the results
> in the output files, like *.mdcrd and *.out ?
>
You can use ntpr to control the frequency of printing energy terms to the
mdout file. There is no way of controlling this specific type of output, I
don't believe.
For the mdcrd file, see the variable ntwprt to print out only a subset of
the coordinates (i.e., the coordinates of the atoms from number 1 to
ntwprt). ntwx controls the frequency with which snapshots are written to
the mdcrd.
Also see the variable ioutfm, which, when set to 1, writes trajectories in
the binary netCDF format, which holds higher precision, is a smaller file,
and is faster to read/write (overall, far superior to ascii trajectories).
Hope this helps,
Good luck!
Jason
>
> I have a very large system and need many frames of output. i am
> only interested in partial output for certain atoms' coordinates,
> velocities
> and the associated dynamics energy?
>
> What is the command to be used on the file of *.in ?
>
> Thanks,
>
> Tom
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Sun May 30 2010 - 22:00:05 PDT
