Thank you for your reply, Jason.
The error "TRAJENE WARNING: nfft size
would change with this box!"
Is resolved by setting the box size of
inpcrd to that of mdtraj.
However, calculation does not work yet.
Simulation was quit by following
messages,
POST-PROCESSING OF TRAJECTORY ENERGIES
TRAJENE: Original NFFTs: 60 60
60
trajectory generated by ptraj
|Largest sphere to fit in unit cell has
radius = 28.881
minimizing coord set # 1
(END)
Following message appears on the
display.
forrtl: severe (71): integer divide by
zero
Image PC
Routine Line Source
sander 00000000004B26DB
Unknown Unknown Unknown
sander 00000000004A32D2
Unknown Unknown Unknown
sander 00000000004A0BC2
Unknown Unknown Unknown
sander 000000000049B27B
Unknown Unknown Unknown
sander 00000000004094C2
Unknown Unknown Unknown
libc.so.6 0000003D5081EC5D
Unknown Unknown Unknown
sander 00000000004093E9
Unknown Unknown Unknown
I guess there is any other problem in
the input files...
Sander was executed by the following
MD-input file:
&cntrl
imin = 5, igb = 0,
ntx = 1, maxcyc = 1,
ntc = 2, ntf = 2,
ntb = 1, ntp = 0,
ntwe = 0, ntpr = 0, ntwx=1,
cut = 9, idecomp = 0,
/
Yours sincerely,
Kurisaki
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Received on Tue Sep 11 2012 - 06:30:04 PDT
