AMBER Archive (2002)

Subject: Re: nmr and positional restraint in input

From: Christoph Brockmann (chbrock_at_fmp-berlin.de)
Date: Thu Oct 10 2002 - 04:12:49 CDT

Hi Peter,

since the positional restraints are give via the group definitions and the
while nmr-restraints are given via &rst statements, you can simply use
 ntr=1, nmropt=1,

you can also put the nmr-restraints in a file on its own
(DISANG=filename).

Hope this helps,
Christoph

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Christoph Brockmann
Forschungsinstitut fuer molekulare Pharmakologie (FMP)
Robert Roessle Str. 10
D-13125 BERLIN, Germany
phone: +49-30-94793-223
email: Brockmann_at_fmp-berlin.de
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On Wed, 9 Oct 2002, Peter Varnai wrote:

> Dear Amber users,
>
> There was a thread a while ago which implied that it is
> possible to give both restraint definitions (nmropt=1 and ntr=1)
> in the input file. What is the correct syntax for that?
>
> Thanks,
> Peter Varnai
>