I don't think 'minimization at constant pressure' means anything...
Furthermore, if you're just trying to calculate the system energy, then
you don't want to change the box dimensions -- just use ntb=1 (same result).
It should extract the box information from the trajectory file.
HTH,
Jason
On Tue, Sep 11, 2012 at 8:20 AM, kurisaki <
kurisaki.ncube.human.nagoya-u.ac.jp> wrote:
> Dear Amber developers and users
>
> I just try to calculate system energy
> from
> An obtained MD trajectory, where IMIN is
> set to 5.
>
> The energy calculation works when I used
> implicit
> Solvent model, meaning IGB is set to 1.
>
> However, that does not work when I used
> periodic boundary condition,
> Meaning NTB = 1.
>
> In MDOUT file, I found the message
> "TRAJENE WARNING: nfft size would change
> with this box!"
>
> Does this mean that I can do that by
> fixing values of NFFTs?
>
> Anyway, I am glad if you give me some
> advice.
>
> Thank you for usual support.
>
> Sincerely yours
>
> Ikuo Kurisaki
>
> PS calculations are executed by AMBER12.
>
>
>
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Sep 11 2012 - 06:00:03 PDT
