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• data/ - includes Charmm forcefield and example (outdated) running torsionfit on pyrrole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