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README.md

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TorsionFit Examples

examples and data for torsionfit

Manifest

  • data/ - includes Charmm forcefield and example (outdated) running torsionfit on pyrrole
  • synthetic_data/ - Toy model of 4 atoms to sample torsion parameters
  • butane/ - example of butane from generating QM torsion scan, sampler torsion parameters and propagate error to hydration free energy
  • kinase_inhibitors/ - workflow for using torsionfit on a set of FDA approved Kinase inhibitors