> Sorry that I did not give enough information. Here is the error message,
> input and DISANGE files I used.
...
> The input file is as follows:
> Initial minimisation of our complex
> &cntrl
> imin=1, maxcyc=500, ncyc=200, ntr=0,
> cut=16, ntb=0, igb=1, nmropt=1
> &end
In general, you need a terminating comma, "," after each variable...
> &wt type = "END"&end
> DISANG=./DISANG.rst
Then, sometimes the namelists are particular in that there should be a
space before the specification, i.e.
&rst
instead of
&rst
(sometimes with the other variables indented further).
With NMROPT=1 specified, then you need comma's after each variable...
> # distance restraints
> &rst iat=-1, iresid=1, 4
> IALTD=1
> r2=2.0, r3=5.0, r4=10.0
> igr1 = 1,4
> GRNAM1(1)=O4
> GRNAM1(4)=H61
> &end
&rst iat=-1, iresid=1,4, ialtd=1,
r2=2.0, r3=5.0, r4=10.0,
igr1 = 1,4,
GRNAM1(1)=O4,
GRNAM1(4)=H61,
&end
This is assuming that the specification above is correct...
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Received on Fri Dec 08 2006 - 16:23:09 PST
