[gmx-users] problem about "order parameter"

[David van der Spoel]

clark wrote:
> I am performing some simulation about common protein.I am puzzled when I 
> want to get the order parameter(S2, N-H bond in main chian) to compare 
> with the result of my NMR experiment.
> 
> Who can give me a detailed way to get this parameter in Gromacs3.3.1?
> 
> Thanks !
> 
> 

g_rotacf

you need very long simulations for this to converge.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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