[gmx-users] S2Min and S2Max

[David van der Spoel]

Dechang Li wrote:
> Dear all,
> 
> 	After running the g_chi, a file named as "order.xvg" is generated. In this
> file, I found that there are S2min and S2max values for each amino acid residue.
> 
> 	What is the difference between S2 min and max? 
> 	Here is part of my order.xvg
> 
> @ s0 legend "S2Min"
> @ s1 legend "S2Max"
> @ s2 legend "Phi"
> @ s3 legend "Psi"
> @ s4 legend "Omega"
> #Res.      S2Min      S2Max        Phi        Psi      Omega 
>     1      0.833      0.871      0.871      0.833      0.000 
>     2      0.746      0.974      0.746      0.938      0.974 
>     3      0.909      0.977      0.961      0.909      0.977 
>     4      0.902      0.975      0.902      0.969      0.975 
>     5      0.965      0.980      0.965      0.980      0.978 
>     6      0.960      0.977      0.977      0.960      0.973 
>     7      0.945      0.977      0.945      0.977      0.975 
>     8      0.971      0.976      0.975      0.971      0.976 
>     9      0.877      0.983      0.983      0.877      0.977 
>    10      0.855      0.976      0.855      0.963      0.976 
>    11      0.923      0.978      0.977      0.923      0.978 
>    12      0.831      0.974      0.831      0.967      0.974 
> 
> 
You may want to read the original reference:
D. van der Spoel and H.J.C. Berendsen: Molecular dynamics simulations of
Leu-Enkephalin in water and DMSO Biophys. J. 72 pp. 2032-2041 (1997)
> 
> Thanks alot!!! 
> 
> 
> 
> 
> 
> Best regards,
> 2009-1-3
> 
> 
> ========================================= 
> Dechang Li, PhD Candidate
> Department of Engineering Mechanics
> Tsinghua University
> Beijing 100084
> PR China 
> 
> Tel:   +86-10-62773779(O) 
> Email: li.dc06 at gmail.com
> =========================================
> 
>   
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se