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fsapt
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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]