On Tue, Sep 11, 2012 at 9:08 AM, kurisaki <
kurisaki.ncube.human.nagoya-u.ac.jp> wrote:
> Thank you for your reply, Jason.
>
> The error "TRAJENE WARNING: nfft size
> would change with this box!"
> Is resolved by setting the box size of
> inpcrd to that of mdtraj.
>
> However, calculation does not work yet.
> Simulation was quit by following
> messages,
>
> POST-PROCESSING OF TRAJECTORY ENERGIES
> TRAJENE: Original NFFTs: 60 60
> 60
> trajectory generated by ptraj
> |Largest sphere to fit in unit cell has
> radius = 28.881
> minimizing coord set # 1
> (END)
>
>
> Following message appears on the
> display.
>
> forrtl: severe (71): integer divide by
> zero
>
Did you change too much in the inpcrd file? I've never experienced this
issue doing imin=5 on a solvated system... Could you have accidentally
changed some of the box lengths or angles to zero (or changed the
formatting of the inpcrd file so some of the values were not read in and
simply assigned to zero)?
--
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 - 07:00:03 PDT
