define_fA_fB.py

Help message 

usage: define_fA_fB.py [-h] [-pdb PDBF] [-s SEED] [-inp INPF]

Create fA.dat and fB.dat files for FSAPT analysis of all FGs at once

options:
  -h, --help      show this help message and exit
  -pdb PDBF       model pdb
  -s, -seed SEED  seed, examples: A:300,A:301,A:302
  -inp INPF       input file for fsapt calculation

Inputs

  • -pdb: Processed PDB
    • Given as filename
    • Example: -pdb 2cht_h.pdb
  • -s: Seed
    • Given as ch:ID pairs
    • Examples: -s A:203 or -seed A:301,A:302
  • -inp: fsapt input file
    • Given as filename
    • Example -inp input.dat

Outputs

  • fA.dat and fB.dat which define functional groups in the two fragments