Zheng Suxin schrieb:
>
> Dear amber,
> When I use MM_PBSA to calculate the delta G, the program would give a SD(standard deviatia) of the delta G.
> If I want to get two run's delta delta G, how to estimate the SD.
If you want to combine variances (s_u, s_v) of individual parameters (u,
v) to get the variance of the result (s_x) and if the fluctuations in
the observations of u and v are uncorrelated, the following holds:
For x = f(u,v), s_x^2 = s_u^2 * (dx/du)^2 + s_v^2 *(dx/dv)^2.
In the case of DDG = DG2 - DG1, you would get: s_DDG^2 = s_DG2^2 +
s_DG1^2 for the variance of DDG.
(See e.g. P.R. Bevington, Data Reduction and Error Analysis for the
Physical Sciences.)
> Can MM_PBSA calculates it automately?
No.
Best regards
Holger
> Thanks
> sxzheng
>
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--
++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
J.W. Goethe-Universität
Fachbereich Biologie und Informatik
Institut für Mikrobiologie
Marie-Curie-Str. 9
60439 Frankfurt/Main
Germany
Tel.: (+49) 69-798-29503; Fax: (+49) 69-798-29826
Email: gohlke.bioinformatik.uni-frankfurt.de
URL: http://www.rz.uni-frankfurt.de/~hgohlke
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Received on Thu Nov 06 2003 - 07:53:01 PST
