Thermodynamic_Integration

Thermodynamic Integration code for computing solvation free energies with SAPT-FF polarizable force fields

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
ffdir		ffdir
README.md		README.md
TI_classes.py		TI_classes.py
md_npt.pdb		md_npt.pdb
run_TI_full.py		run_TI_full.py
sapt_exclusions.py		sapt_exclusions.py

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