AMBER Archive (2004)

Subject: AMBER: non-periodic simulation and box information !!

From: Pradipta Bandyopadhyay (pradipta_b_at_mail.jnu.ac.in)
Date: Wed Apr 21 2004 - 10:56:31 CDT

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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