[gmx-users] NMR data from the trajectory

Anton Feenstra feenstra at chem.vu.nl
Thu Apr 4 11:53:46 CEST 2002


Oleg Katchanov wrote:
> 
>     Dear GROMACS users & autors!
> 
> Could you tell me, how can I obtain from the molecular trajectory the
> NMR-parameters, such as T1, T2 - relaxation times, S^2 -parameter of the
> order.
> Is there in GROMACS any options/programs to obtain these data?

g_rmsdist does something... Browse the online man pages:
http://www.gromacs.org/documentation/reference_3.1/online.html

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
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