AMBER Archive (2009)

Subject: Re: [AMBER] NOE

From: David A. Case (
Date: Thu Jun 11 2009 - 12:29:06 CDT

On Thu, Jun 11, 2009, Beale, John wrote:

> Is it possible to use NOESY or ROESY volume integrals as an input for
> sander? Is there a tutorial that explores this?

Chapter 6 of the Users' Manual is titled "NMR and X-ray refinement using
SANDER", and section is entitled "NOESY volume restraints"; section 6.7.1
illustrates how to prepare input (see especially the "-vol" and "-svf"
flags; section 6.11 has some sample input files.

Tutorial A4 goes over NMR refinement in general, although not with volume

These are advanced options, and you will have to experiment some; but finding
the basic answers to your questions should have required no more effort than
perusing the Table of Contents.


AMBER mailing list