AMBER: non-periodic simulation and box information !!

From: Pradipta Bandyopadhyay <>
Date: Wed, 21 Apr 2004 21:26:31 +0530


  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:


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.



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Received on Wed Apr 21 2004 - 17:53:00 PDT
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