presto

Fast parameterisation of MM force fields using MLPs.

Modules:

• analyse –

  Functionality for analysing the results of a presto run.

• convert –

  Convert OpenFF ForceField <--> smee TensorForceField.

• create_types –

  Create new tagged SMARTS parameter types for molecules of interest.

• find_torsions –

  Functionality for finding and sampling torsions in a molecule.

• hessian –

  Functionality for computing the Hessian, closely based on https://github.com/qubekit/QUBEKit/blob/bdccc28d1ad8c0fb4eeb01467bfe8365396c411c/qubekit/engines/openmm.py#L174.

• loss –

  Functionality for computing the loss.

• metadynamics –

  The code below is slightly modified from the original in OpenMM

• mlp –

  Functionality for creating and managing ML potentials.

• models –

  Compiled models

• msm –

  Functionality for applying the modified Seminario method.

• outputs –

  Functionality for handling the outputs of a workflow.

• sample –

  Functionality to obtain samples to fit the force field to.

• settings –

  Pydantic models which control/validate the settings.

• train –

  Apply OpenFF parameters to molecule, cluster conformers by RMSD and train

• utils –

  Utilities for the presto package.

• workflow –

  Implements the overall workflow for fitting a bespoke force field.

• writers –

  WRITERS: