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-->Dear Amber Users,
I am doing a Simulation of a DNA (240-mer) using AMBER9.
I am trying to run sander machine
with the following input script
s0 240-mer: initial minimization solvent + ions
&cntrl
imin = 1,
maxcyc = 5000,
ncyc = 500,
ntb = 1,
ntr = 1,
cut = 9.0
/
Hold the DNA fixed
500.0
RES 1 480
END
END
sander -O -i s0_wat_min1.in -o s0_wat_min1.out -p
s0_wat.prmtop -c s0_wat.inpcrd -r s0_wat_min1.rst -ref
s0_wat.inpcrd
I receive the following error:
nfft1-3 too large! check on MAXNFFT in ew_bspline.f
I tried to increase the MAXNFFT in ew_bspline.h from
500 to 5000, unfortunately it didn't work out and still gave the same error,
should I increase it to larger
value or it it something else?
thank you very much in advance
Regards,
Ehsan
--------------------------------------------------------------
Ehsan Habibi
M.Sc. candidate of Biophysics
Laboratory of Systems Biology and Bioinformatics (LBB)
Institute of Biochemistry and Biophysics (IBB)
University of Tehran,Tehran, Iran.
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Received on Tue Jun 08 2010 - 07:00:05 PDT
