RE: AMBER: Amber7 nmropt

From: Ross Walker <ross.rosswalker.co.uk>
Date: Wed, 16 Feb 2005 13:32:05 -0800

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

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From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
Markus W. Germann
Sent: 16 February 2005 13:09
To: amber.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




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Received on Wed Feb 16 2005 - 21:53:01 PST
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