[gmx-users] NMR data from the trajectory

[Anton Feenstra]

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    |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "Shake Yourself" (YES)                                    |
|________|___________________________________________________________|