On Thu, Mar 20, 2008, aneesh cna wrote:
> &cntrl
> imin=1,maxcyc=1000,ncyc=500,cut=10.0,ntb=1,nmropt=1
> &end
> &wt type='REST' , istep1=0,istep2=250,value1=0.1,
> value2=1.0, &end
> &wt type='REST' , istep1=251,istep2=1000,value1=1.0,
> value2=1.0, &end
> &wt type='END' &end
> DISANG=RST.dist
>
> &rst iat(1)=-1,-1,r1=1.54,
> r2=1.60,r3=3.00,r4=3.50,
> rk2=40.0,rk3= 40.0,
> iresid=1,igr1(1)=1,3,5,............213,215,0
> GRNAM1(1)='P1'
> GRNAM1(1)='O2',GRNAM1(1)='O3',GRNAM1(1)='O4',GRNAM1(1)='O5'
>
>
> but minimization is not running. Not reading the RST file. Please help me..
I don't see anything obvious in the above. Are there clues in the mdout file?
Compare your inputs and outputs to those in the test/rdc or test/noesy
directories, to see if you can spot differences.
...dac
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Received on Fri Apr 18 2008 - 21:12:55 PDT
