On Fri, Feb 05, 2010, Jose Borreguero wrote:
>
> I want to impose positional restraints of different strengths to different
> residues. I have the following section in my input file:
> ...
> #Apply restraints to the solute atoms
> 100.0
> RES 1 166
> 1.0
> RES 181
I think you need END and title cards between separate sections, e.g.
Title: restarints from 1-166
100.0
RES 1 166
END
second title: weaker restraints for 181
1.0
RES 181 181
END
END
Note that 100.0 is a very strong restraint: consider a value about 10 times
smaller.
...good luck....dac
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Received on Sat Feb 06 2010 - 09:00:02 PST
