/usr/share/psi4/fsapt/README is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | This directory contains python and pymol scripts for use with the F-ISAPT code
in PSI4. Contents:
fsapt.py - script to postprocess F-SAPT and F-ISAPT data to produce order-2
tables and order-1 PDB files.
Usage: fsapt.py [fsapt-dirname]
fsaptdiff.py - script to perform F-SAPT/F-ISAPT analysis on two chemical
systems with similar functional group topology (usually with substitutions)
to produce a difference analysis. The F-SAPT analysis for the two chemical
systems are also performed as if fsapt.py were run on each of these systems
individually.
Usage: fsaptdiff.py fsapt-A-dirname fsapt-B-dirname [fsapt-D-dirname]
copy_pymol.py - Copy pymol scripts for order-1 PDB file analysis to a working
directory. Copies scripts out of the pymol directory
Usage: copy_pymol.py [fsapt-dirname]
copy_pymol2.py - Copy pymol scripts for order-1 PDB file analysis to a working
directory. Copies scripts out of the pymol2 directory
Usage: copy_pymol2.py [plot-dirname]
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