Dear Pradipta,
The default for ntb is 1, periodic constant-volume simulations.
That is why sander is looking for box information.
Your simulation is not nonperiodic from the content of your mdin.
If you want nonperiodic, you need to specify ntb=0.
Mike
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Physical mail: Dr. Michael F. Crowley
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On Wed, 21 Apr 2004, Pradipta Bandyopadhyay wrote:
> Hi,
>
> It seems that Sander needs box information even
> for the non-periodic simulation for both minimization
> and dynamics. Is it true?
>
> My input file for minimization is:
>
> &cntrl
> IMIN=1,
> NTMIN=1,
> NCYC=100,
> maxcyc=1000,
> &end
>
> and if I don't put box information in the .top
> file the output file error is:
>
> | peek_ewald_inpcrd: Box info not found in inpcrd
> compute_nfft: failed to get good fft array size
> x = 1.68611748111448396E+69
>
> It seems ewald tried to read the box information.
>
> However, if I put the box information (setBox in leap)
> it is fine and for the dynamics it is doing
> non-periodic simulation.
>
> Pradipta
>
>
>
>
>
>
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Received on Wed Apr 21 2004 - 18:53:00 PDT
