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
