AMBER Archive (2002)

Subject: solved: nmr and positional restraint in input

From: Peter Varnai (Peter.Varnai_at_ibpc.fr)
Date: Thu Oct 10 2002 - 10:26:27 CDT

Thanks for the suggestions to Christoph Brockmann and Araz Jakalian!
The correct syntax is far from being logical but now I remember that
it used to be like this in amber6 - if you want to use both definitons
in the input script:

place the GROUP definition at the top of the file -before the title
line- and the rest is standard!

or redirect the noe readings from a separate file:
&cntrl ... &end
&wt ... &end
DISANG=NOE
group title
 5.0
RES 1 4
END
END

and put the &rst ... &end section in file 'NOE'.

Peter Varnai