g_mmpbsa average
This command calculates the average binding energy and its standard deviation/error from the output files,
which are obtained from g_mmpbsa run command.
Command summary
g_mmpbsa average [-h] [-mt] [-mf metafile.dat] [-m energy_MM.xvg] [-p polar.xvg]
[-a apolar.xvg] [-bs] [-nbs 500] [-of full_energy.dat]
[-os summary_energy.dat] [-om meta_energy.dat]
[-ocsv summary_energy.csv]
Description
-h, --help
show this help message and exit
-mt, --multiple
If given, calculates for multiple complexes. Need metafile containing path of energy files
-mf metafile.dat, --metafile metafile.dat
Metafile containing path to energy files of each complex in a row obtained from g_mmpbsa in following order: [MM file] [Polar file] [ Non-polar file]
-m energy_MM.xvg, --molmech energy_MM.xvg
Vacuum Molecular Mechanics energy file obtained from g_mmpbsa.
-p polar.xvg, --polar polar.xvg
Polar solvation energy file obtained from g_mmpbsa.
-a apolar.xvg, --apolar apolar.xvg
Non-Polar solvation energy file obtained from g_mmpbsa.
-bs, --bootstrap
If given, Enable Boot Strap analysis to calculate standard error.
-nbs 500, --nbstep 500
Number of boot strap steps for average energy and standard error calculation.
-of full_energy.dat, --outfr full_energy.dat
Energy File: All energy components in function of time.
-os summary_energy.dat, --outsum summary_energy.dat
Final Energy File: Summary of energy components.
-om meta_energy.dat, --outmeta meta_energy.dat
Final Energy File for Multiple Complexes: Complex wise net binding energy.
-ocsv summary_energy.csv, --outcsv summary_energy.csv
Final Energy File in CSV formate: Full Summary of energy components in CSV format.