[gmx-users] Can Gromacs produce the data from NMR?
gmx3 at hotmail.com
Fri Sep 18 08:54:51 CEST 2009
> 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? :-)
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).
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