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 <[EMAIL PROTECTED]>/* 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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________________________________________________________________________
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
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________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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