fisapt_analysis.py

This script runs the Psi4 FSAPT analysis script, sorts the functional groups by absolute interaction energy, and then prepares a res_atoms.dat file for sequential model building based on the F-SAPT energies.

Usage and arguments 

usage: fisapt_analysis.py [-h] [-path PATH] [-save SAVEPATH] [-rank RANK]

FSAPT analysis, summary and res_atoms creation

options:
  -h, --help      show this help message and exit
  -path PATH      path to PSI4 fsapt.py script
  -save SAVEPATH  location for saving sorted summary file and res_atoms.dat
  -rank RANK      seed part to use for Eint ranking ("whole" or one of the labels used in fA.dat)

Inputs

  • -path: path to the folder containing the PSI4 fsapt.py script
    • Given as path (to folder, not the fsapt.py script itself)
    • By default, script determines the path from the location of your psi4 executable. This is mainly still here in case you’ve installed it in a non-standard way or something
    • Example: -path ~miniconda3/envs/psi4/share/psi4/fsapt
  • -save: location to save ranked FGs table and res_atoms_fsapt.dat file
    • Given as path, default is ../ so that files are in the same directory as the original calculation input file
    • Example: -save ../
  • -rank: specify what part of fA to use for ranking the Eint values
    • Given as one of the functional group labels from fA.dat or ‘whole’, default is ‘whole’
    • The default partitioning of fA in define_fA_fB.dat is by residue IDs, but users may manually separate these further
    • Examples -rank A:300

Outputs

  • FG-SAPT-ranked.dat: the partitioned interaction energies, ranked by the part of the seed specified with -rank
  • res_atoms_fsapt.dat: res_atoms.dat file for making a set of sequential models with the ranking in FG-SAPT-ranked.dat