Pradipta -
Don't know what version of sander you are using, but unless you specify igb
nonzero, it defaults to a PBC ewald simulation, I believe.
Regards - Bob Duke
----- Original Message -----
From: "Pradipta Bandyopadhyay" <pradipta_b.mail.jnu.ac.in>
To: <amber.scripps.edu>
Sent: Wednesday, April 21, 2004 11:56 AM
Subject: AMBER: non-periodic simulation and box information !!
> 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 - 17:53:00 PDT
