Hello
I am trying to run an MD with fixed solute( a peptide
) in water. I used md_ntr.in from the tutorial ( DNA,
equilibrating and runing...) to make input file for
sander with changing number of residues and name of
molecule as follow:
&cntrl
nmropt = 1,
ntx = 1, irest = 0, ntrx = 1,
ntxo = 1,
ntpr = 100, ntwx = 500, ntwv = 0,
ntwe = 0,
ntf = 2, ntb = 2,
cut = 9.0, nsnb = 10,
ibelly = 0, ntr = 1,
imin = 0,
nstlim = 12500,
nscm = 0,
t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 100.0,
ig = 71277, heat = 0.0,
ntt = 1,
tautp = 0.2,
vlimit = 15.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
taup = 0.2, npscal = 1,
ntc = 2, tol = 0.00001,
&end
&wt
type='TEMP0', istep1=0, istep2=500,
value1=100.0, value2=300.0,
&end
&wt
type='TEMP0', istep1=500, istep2=12500,
value1=300.0, value2=300.0,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
Hold the protein fixed
500.0
RES 1 29
END
END
The following message appeared and program stoped.
namelist read: variable not in namelist
apparent state: unit 5 named md_ntr.in
last format: list io
lately reading sequential formatted external IO
Aborted
I would appreciate if you help me.
Majid Erfani Moghaddam
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Received on Tue Mar 18 2003 - 10:53:01 PST
