Hi all,
I am trying to do simulated anealling and had written earlier also about
the problems i faced in the same process. Previously I was told by Dac
that I should place the group information regarding the restraints after
the cntrl section but I was not able to run the process properly as the
groups were not read. So itried to run the same process by keeping the
group information in the begining followed by cntrl section and then
eedmeth=5 flag. this time it is running fine.
1 it reads the group nformation properly
2. sets the dielectric to distance dependent
i want to know if this is all right or not. Any comments regarding
theis process will be helpful. Here is my input file for the
same process
Group input for restrained atoms (A1-A166)
2
RES 1 167 END
Group input for restrained atoms (A182-A276)
2
RES 182 276
END
END
&cntrl
imin=0, cut=30, nstlim=90000, ntt=1, ntx=1, irest=0,
ntpr=500, ntwx=500, ntwe=500, tempi=10,
ntb=0, ntr=1, dielc=4, vlimit=30, nmropt=1,
&end
&ewald
eedmeth=5,
&end
&wt type='TEMP0', istep1=0,istep2=50000,value1=10.0,
value2=500.0, &end
&wt type='TEMP0', istep1=50001,istep2=60000,value1=500.0,
value2=500.0, &end
&wt type='TEMP0', istep1=60001,istep2=70000,value1=500.0,
value2=300.0, &end
&wt type='TEMP0', istep1=70001,istep2=90000,value1=300.0,
value2=300.0, &end
&wt type='TAUTP', istep1=0,istep2=50000,value1=1.0,
value2=1.0 &end
&wt type='TAUTP', istep1=50001,istep2=60000,value1=0.5,
value2=0.5, &end
&wt type='TAUTP', istep1=60001,istep2=70000,value1=0.5,
value2=0.5 &end
&wt type='TAUTP', istep1=70001,istep2=90000,value1=0.2,
value2=0.2 &end
&wt type='END' &end
With regards,
Anshul
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Received on Thu Jun 03 2004 - 04:53:01 PDT
