Dear users,
I am trying to set up an SMD run using this input file (the ncsu_smd
section has been taken from the amber tutorial files)
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ntb = 2,
pres0 = 1,
ntp = 1,
taup = 2.0,
cut = 10.0,
ntc = 2,
ntf = 2,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
ig = -1,
ioutfm = 1,
iwrap = 1,
gamma_ln = 1.0,
nstlim = 100000, dt = 0.0005, tol = 0.00001,
ntpr = 500, ntwx = 500, ntwr = 5000000
/
ncsu_smd
output_file = 'smd.txt'
output_freq = 1000
variable
type = LCOD
i = (8,9,493,494)
r = (1.0,-1.0)
path = (17.5,50)
harm = (100.0)
end variable
end ncsu_smd
=====================
but i am getting this error
"Could not find cntrl namelist"
=============================
I did a google search for this error and found that this might be due to
certain formatting issues in mdin file.
But i can't see any formatting error in the mdin file. Can you pls suggest
what's wrong in this file?
Thanks
Asmita
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Received on Tue Jul 01 2014 - 09:00:03 PDT
