Hi,
I am trying to do a simulated annealing on a protein structure
restraining some of the residues. Everything goes fine when i dont have
any restraints, but when I add restraints using the command below
----------
RES 122 163
END
---------
i get the following error
---------------------------------
----- READING GROUP 1; TITLE:
#simulated annealing protocol, 20 ps
rfree: Error decoding variable 1 3 from:
---------------------------------
I have tried to search in google and read the messages posted previously
by others, but they were not of much help.
Can someone please advice me here. below is my input file
----------------
#simulated annealing protocol
#
#
&cntrl
nstlim=40000, pencut=-0.001, nmropt=1,
ntpr=100, ntt=1, ntwx=200,
cut=15.0, ntb=0, vlimit=20,
ntr=1,
lastist = 7500000, lastrst = 7500000,
/
&ewald
eedmeth=5,
/
&end
#
&wt type='TEMP0', istep1=0,istep2=500,value1=0.,
value2=100., /
&wt type='TEMP0', istep1=500,istep2=1000,value1=100.,
value2=100., /
&wt type='TEMP0', istep1=1001,istep2=1500,value1=100.,
value2=200., /
&wt type='TEMP0', istep1=1501,istep2=2000,value1=200.,
value2=200., /
&wt type='TEMP0', istep1=2001,istep2=2500,value1=200.,
value2=300., /
&wt type='TEMP0', istep1=2501,istep2=3000,value1=300.,
value2=300., /
&wt type='TEMP0', istep1=3001,istep2=3500,value1=300.,
value2=400., /
&wt type='TEMP0', istep1=3501,istep2=4000,value1=400.,
value2=400., /
&wt type='TEMP0', istep1=4001,istep2=4500,value1=400.,
value2=500., /
&wt type='TEMP0', istep1=4501,istep2=5000,value1=500.,
value2=500., /
&wt type='TEMP0', istep1=5001,istep2=5500,value1=500.,
value2=600., /
&wt type='TEMP0', istep1=5501,istep2=10000,value1=600.,
value2=600., /
&wt type='TEMP0', istep1=10001, istep2=12000, value1=600.0,
value2=500.0, /
&wt type='TEMP0', istep1=12001, istep2=14000, value1=500.0,
value2=400.0, /
&wt type='TEMP0', istep1=14001, istep2=16000, value1=400.0,
value2=300.0, /
&wt type='TEMP0', istep1=16001, istep2=20000, value1=300.0,
value2=300.0, /
&wt type='TAUTP', istep1=0,istep2=10000,value1=1.0,
value2=1.0, /
&wt type='TAUTP', istep1=10001,istep2=16000,value1=3.0,
value2=3.0, /
&wt type='TAUTP', istep1=16001,istep2=19000,value1=1.0,
value2=1.0, /
&wt type='TAUTP', istep1=19001,istep2=20000,value1=0.1,
value2=0.05, /
&wt type='END' /
RES 122 126
END
END
------------------------------
Thanks in advance,
-Venkat
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Received on Fri Jun 25 2004 - 18:53:00 PDT
