Supported Workflows¶

Some of the workflows available as of July 2022 are:

• DFT:

  • Electrostatic partial charges (ESP)

  • NMR shifts

  • Redox potentials

  • Binding energies

  • Bond dissociation energies

• MD:

  • Initial configuration building, generation of GAFF or OPLS parameters, running of MD simulations

  • Analysis of output and trajectory files (e.g. RDF, coordination number, diffusion coefficients, etc.)

• Hybrid:

  • Core workflow for optimizing the individual structure of the mixture of components, generating their ESP charges, and using them in MD simulations

  • NMR: deriving NMR chemicals for stable solvation structures extracted from MD simulations

One can customize any of the above workflows or create their own by reusing the building blocks provided by MISPR. The above preset workflows are in mispr/gaussian/workflows/base, mispr/lammps/workflows/base, and mispr/hybrid/workflows.