Dear AMBER users,
In our attemps to carry out NTP simulations of organic molecule
consisting of about one thousand atoms, we meet steadily a trouble:
"vimit exceeded".
We add our controll parameters
# Control section
&cntrl
ntwx = 500, ntpr = 500,
ntt = 0, temp0 = 300.0, tempi = 300, tautp = 0.1,
scnb = 2.0, scee = 1.2, dielc = 1, cut = 12.0,
ntb = 2, ntc = 1, ntf = 1, pres0=100,
nstlim = 51000, dt = 0.0020,
ntp = 1,
ibelly = 0, ntr = 0,
imin = 0, irest = 0, ntx = 1, nmropt = 1,
&end
&ewald
skinnb = 2.0,
nbflag = 1,
&end
&weight
type = 'TEMP0', istep1 = 1, istep2 = 500, value1 = 0.0, value2 =
300.0,
&end
&weight
type = 'TEMP0', istep1 = 501, istep2 = 50500, value1 = 300.0, value2 =
300.0,
&end
&weight
type = 'TEMP0', istep1 = 50501, istep2 = 51000, value1 = 300.0, value2
= 0.0,
&end
&wt
type='END'
&end
&rst IAT(1) = 0 &end
END
Sincerely,
Ülo
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Received on Tue May 04 2004 - 11:53:00 PDT
