AMBER Archive (2005)

Subject: Re: AMBER: Amber7 nmropt

From: Markus W. Germann (mwg_at_gsu.edu)
Date: Wed Feb 16 2005 - 15:40:46 CST

Hi Ross

yes there were no NOESY volumes nor shift restraints. .. Just rdc and
the usual NOE/J based restraints. What surprised me was that rcd
restraints were supposed to require nmropt=2 (7 manual)... so at that
point one worries what is going on.

tx

On Feb 16, 2005, at 4:32 PM, Ross Walker wrote:

> If you had no NOESY volume chemical shift restraints defined then
> nmropt = 2 would just have been treated as nmropt > 0 which in the
> absence of the above restraints being defined is the same as nmropt=1.
> Hence the same results.
>  
> I hope this makes sense.
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Department of Molecular Biology TPC15 |
> | The Scripps Research Institute |
> | Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
> | http://www.rosswalker.co.uk/ | PGP Key available on request |
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>
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On
> Behalf Of Markus W. Germann
> Sent: 16 February 2005 13:09
> To: amber_at_scripps.edu
> Cc: Markus W. Germann
> Subject: AMBER: Amber7 nmropt
>
> This is regarding the nmropt statement in Amber 7
>
> We updated an older rdc restraints file from Amber 6 to 7 and 8.
>
> By accident, I left nmropt=1 for an Amber 7 run, subsequently I rerun
> this with nmropt=2 (as per manual)
> The data from both runs are identical and both contain alignment
> restraints.
>
> Does anyone have any insights on this?
>
> Tx
>
> Markus W. Germann, Ph.D.
> Department of Chemistry
> Georgia State University
> Phone: 404 651 1576
>
Markus W. Germann, Ph.D.
Associate Professor
GCC Distinguished Cancer Scholar
Director of Graduate Studies
Department of Chemistry
Georgia State University
Phone: 404 651 1576

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