Hi! I have a problem. I am using the following script:
# MD with heating to 1000K and then cooling down back to 300K
&cntrl
nmropt = 1,
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 50, ntwx = 100, ntwv = 0, ntwe = 0,
ntf = 2, ntb = 2,
cut = 9.0, nsnb = 10,
ibelly = 0, ntr = 1,
imin = 0,
nstlim = 15000,
nscm = 0,
t = 0.0, dt = 0.001,
tempi = 300.0,
ig = 71277, heat = 0.0,
ntt = 1,
ntp = 1, pres0 = 1.0,
ntc = 2, tol = 0.00001,
vlimit=15,
&end
&wt
type='TEMP0', istep1=0, istep2=1000,
value1=300.0, value2=1000.0,
&end
&wt
type='TEMP0', istep1=1001, istep2=3000,
value1=1000.0, value2=1000.0,
&end
&wt
type='TEMP0', istep=3001, istep2=15000,
value1=1000.0, value2=300.0,
&end
&wt
type='TAUTP', istep=0, istep2=3000,
value1=0.2, value2=0.2,
&end
&wt
type='TAUTP', istep=3001, istep2=11000,
value1=2.0, value2=2.0,
&end
&wt
type='TAUTP', istep=11001, istep2=13000,
value1=1.0, value2=1.0,
&end
&wt
type='TAUTP', istep=13001, istep2=14000,
value1=0.5, value2=0.5,
&end
&wt
type='TAUTP', istep=14001, istep2=15000,
value1=0.05, value2=0.05,
&end
END
EOF
I get the following error message.
/usr/local/amber7/exe/sander -O -i sander_350.in -p rna_ion_wat.top -c
rna_ion_wat_mdeq0.rst -ref rna_ion_wat_mdeq0.rst -x
rna_ion_wat_350.mdcrd -v rna_ion_wat_350.mdvel -e rna_ion_wat_350.mden
-o rna_ion_wat_350.so -r rna_ion_wat_350.rst -inf rna_ion_wat_350.info
namelist read: variable not in namelist
apparent state: unit 5 named sander_350.in
last format: list io
lately reading sequential formatted external IO
Abort
I guess that there is a variable not specified in one of the namelists.
I could not figger it out yet. Could somebody tell me which one is missing?
--
Vlad Cojocaru
Max Planck Institut for Biophysical Chemistry
Deparment: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1389
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
Received on Wed Aug 28 2002 - 13:43:04 PDT
