Hi AMBER users,
I am having problems with input file from DNA molecular
dynamic.
This message appears in the screen:
** Address Error **
End of diagnostics
[1] Exit 1 sander -O -i
aaa_md_ntra.in -o aaa_md_ntra.out -c aaa_min_ntr.restrt -p
...
There are no errors in the prmtop file, but the output
archive shows the following message in the :
...
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
&wt
It appears that the comand &wt is not correct. Here is my
file (this is very similar to the DNA tutorial one):
5DNB, initial dynamics (ntr) DNA, 25ps, 12.0 cut
&cntrl
ntx = 1, irest = 0, ntrx = 1,
ntxo = 1,
ntpr = 100, ntwx = 500, ntwv = 0,
ntwe = 0,
ntf = 2, ntb = 2,
cut = 12.0, nsnb = 10,
ibelly = 0, ntr = 1,
imin = 0,
nstlim = 2000,
t = 0.0, dt = 0.001,
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=2000,
value1=300.0, value2=300.0,
&end
&wt
type='END',
&end
Hold the DNA fixed
500.0
RES 1 14
END
END
When I put the temperature parameters in the botton of the
file it worked well.
Thank you very much...
=====
Andrei Leitão
Doutorando em Química Medicinal
Graduante Student in Medicinal Chemistry
NEQUIM - Núcleo de Estudos em Química Medicinal - Brasil
UFMG - Universidade Federal de Minas Gerais
NEQUIM - Medicinal Chemistry Group - Brazil
UFMG - Federal University of Minas Gerais
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Received on Fri Dec 27 2002 - 10:40:26 PST
