[AMBER] MMPBSA standard deviation (Geng Dong)

From: <gdong.stu.edu.cn>
Date: Sun, 5 Jan 2020 11:30:01 +0000

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
Received on Sun Jan 05 2020 - 04:00:02 PST
Custom Search