[gmx-users] Can Gromacs produce the data from NMR?

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Sep 18 10:16:08 CEST 2009

Hi Lin,

You should check the manual, check the literature on cross validation
of MD/NMR, and note that the tutorial you've been following has two
items related to it, namely distance analysis, including NOE back
calculation, and calculation of order parameters.

Hope it helps,


On Fri, Sep 18, 2009 at 8:54 AM, Berk Hess <gmx3 at hotmail.com> wrote:
>> Date: Fri, 18 Sep 2009 16:24:21 +1000
>> From: Mark.Abraham at anu.edu.au
>> To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] Can Gromacs produce the data from NMR?
>> Chih-Ying Lin wrote:
>> >
>> >
>> > HI
>> > Can Gromacs produce the data from NMR?
>> No, if my guess at what "data" you mean is right. Why don't you ask a
>> full question? :-)
>> Mark
> I don't think that is a correct answer.
> I would say MD will never produce data from NMR.
> But Gromacs can calculate several quantities that one can
> measure with NMR (but spectra is not one of them).
> Berk
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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