hello everyone,
I was trying to run simulation for a small arrangement of two molecules (26 atoms) in
gas phase. I generated the prmtop and inpcrd with leap. If I soak it in a
ACN , solvatebox, the simulation runs perfectly well. However I can't run it with
the molecule in gas phase.
my input file looks that:
&cntrl
ntx = 1,imin = 0,
nstlim = 50000, dt = 0.001,
scee =1.2,
tautp = 1.0, cut = 9.0,
ntc = 2, ntf = 2 ntb = 1, igb = 0,
ntwe = 1000, ntwx = 100, ntwprt = 0, ntpr = 1000,
scnb = 2.0,
temp0=298, nmropt=1,
ntt = 1, ntp = 0, taup = 0.5,
vlimit=10.0
&end
&wt type='END' &end
DISANG=wiezy_3.in
LISTOUT=POUT
when I run this, job is killed.
when I done my arrangement in leap I added setbox ({30. 30. 30.}).
I do all things in Amber8.
Does anyone know what is wrong and how to run a gas-phase simulation?
Thanks in advance.
martha.
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Received on Fri Mar 18 2011 - 05:00:03 PDT
