Dear sir,
I have the following input file that has ntr restraints. When I ran
minimization these restrains work well but, but in dynamics it is not
working.
Initial minimization with position restraints on DNA, 9.0 cut
&cntrl
nmropt = 1,
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 100, ntwx = 500, ntwv = 0, ntwe = 0,
ntwprt = 0, ntwr = 500,
ntf = 2, ntb = 2, dielc = 1.0,
cut = 9.0, nsnb = 10,
scnb = 2.0, scee = 1.2,
ipol = 0,
ibelly = 0, ntr = 1,
imin = 0,
maxcyc = 5000,
ncyc = 2000,
ntmin = 1, dx0 = 0.1, drms = 0.0001,
nstlim = 40000,
nscm = 1000,
t = 0.0, dt = 0.001,
temp0 = 300.0, tempi = 300.0,
ig = 71277,
ntt = 1,
tautp = 0.5,
vlimit = 20.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
taup = 0.5,
ntc = 2, tol = 0.0005,
&end
&end
&wt
type='TEMP0', istep1=0, istep2=6000,
value1=10.0, value2=50.0,
&end
&wt
type='TEMP0', istep1=6000, istep2=18000,
value1=50.0, value2=100.0,
&end
&wt
type='TEMP0', istep1=18000, istep2=28000,
value1=100.0, value2=200.0,
&end
&wt
type='TEMP0', istep1=28000, istep2=40000,
value1=200.0, value2=300.0,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
Hold the DNA fixed
20.0
RES 1 125
END
END
###########################
After running the sander job, following error message is coming ....
.
.
.
.
.
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
&rst
GROUP 1 HAS HARMONIC CONSTRAINTS -4.00000
rfree: Error decoding variable 2 2 from:
Hold the
this indicates that your input contains
incorrect information
field 2 was supposed to
have a (1=character, 2=integer, 3=decimal) value
###################################################
Please help me to resolve this problem.
----
With Regards
Vaibhav
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jul 07 2010 - 12:00:03 PDT
