回复： Re: [gmx-users] Pobability of conformational distributions!

[David van der Spoel]

xi zhao wrote:
> Dear sir: I can not konw how to use g_sham  combining with PCA? can you 
> give me a example? Thank you very much! 
> 
you compute projections on e.g. the first three vectors (using g_anaeig) 
and feed those to g_sham.
DO also run g_sham -h



> */David van der Spoel <spoel at xray.bmc.uu.se>/* 写道：
> 
>     xi zhao wrote:
>      > Dear sirs:
>      > How to calculate the probability of conformational distributions in
>      > gromacs by PCA method? I often meet it, but I do not know how to
>     define
>      > it! The free energy = -KBTln(probability of conformational
>     distribution).
>     g_sham
> 
>      > Thank you for your reply!
>      >
>      >
>     ------------------------------------------------------------------------
>      > Mp3疯狂搜-新歌热歌高速下
>      >
>      >
>      >
>      >
>     ------------------------------------------------------------------------
>      >
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> 
>     -- 
>     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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-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++