Hallo Amberians,
I'm trying to perform a MD run using the input file below.
My problem is, that I want to perform only one step to test
my parameters. But this single step is calculated for more than a day
now without any results. There's no error and the program takes the full
load of the computer (PIV 2.6 GHz). I assumed that a single
step would only need a couple of minutes. So I think I made a
big mistake with my parameters but I don' know where.
Does anyone know where my problem is ?
Best wishes,
Daniel Wetzler
My input file :
molecular dynamics
&cntrl
irest = 0, ntx = 1,
ntb = 2, ntp = 0,
nstlim = 10,
dt = 0.001,
ntpr = 1,
ntwx = 1,
ntwv = 1,
ibelly = 1,
ntt=1, temp0 = 300., tempi = 300.,
cut = 9.0,
scee = 1.2,
ntf = 2,
iwrap = 1,
ntc = 2,
&end
LIGAND1
RES 278 278
END
LIGAND2
RES 279 279
END
WATER
RES 281 2470
END
END
QUIT
eof
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Received on Sat Oct 23 2004 - 14:53:00 PDT
