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

[xi zhao]

Dear sir: I can not konw how to use g_sham  combining with PCA? can you give me a example? Thank you very much! 

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!
> 
> ------------------------------------------------------------------------
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> 
> 
> 
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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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