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-- Ray Luo, Ph.D. Professor of Structural Biology/Biochemistry/Biophysics, Chemical Physics, Biomedical Engineering, and Chemical Engineering Department of Molecular Biology and Biochemistry University of California, Irvine, CA 92697-3900 On Sun, Jan 5, 2020 at 3:31 AM 东庚 <gdong.stu.edu.cn> wrote: > > Hi all, > > I recently run the MM/PBSA calculations for the protein-ligand system. I confused that how to calculate the standard deviation and the standard error of mean by the MMPBSA.py. As is shown in the following the output file of MMPBSA. > > > Differences (Complex - Receptor - Ligand): > Energy Component Average Std. Dev. Std. Err. of Mean > ------------------------------------------------------------------------------- > BOND -0.0000 0.0001 0.0000 > ANGLE 0.0000 0.0000 0.0000 > DIHED -0.0000 0.0000 0.0000 > VDWAALS -96.2174 6.4200 0.3700 > EEL -654.0075 38.7808 2.2353 > 1-4 VDW -0.0000 0.0000 0.0000 > 1-4 EEL 0.0000 0.0001 0.0000 > EPB 685.5286 40.9953 2.3629 > ENPOLAR -11.2411 0.4858 0.0280 > EDISPER 0.0000 0.0000 0.0000 > > DELTA G gas -750.2249 39.9037 2.3000 > DELTA G solv 674.2875 40.7152 2.3468 > > DELTA TOTAL -75.9374 10.7729 0.6209 > > How to obtain the std. Dev for the delta G gas (39.9037) and Std. Err. of Mean (2.3000), and them in the Delda G solv of 40.7151 and 2.3468. Also, in the Delta total, how to obtain std. dev. of 10.7729 and std. err. of mean of 0.6209. > Thank you very much. > > Best Regards, > Geng > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Sun Jan 05 2020 - 08:00:02 PST