[gmx-users] problem about "order parameter"

David van der Spoel spoel at xray.bmc.uu.se
Tue Sep 12 02:59:26 CEST 2006

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 !


you need very long simulations for this to converge.

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

More information about the gromacs.org_gmx-users mailing list