Optimisation

A package of the optimisation classes used in CGExplore.

Energy calculators

• CGOMMSinglePoint

Geometry optimisations

• CGOMMOptimizer

Dynamics

• CGOMMDynamics

• OMMTrajectory

Modular functions for geometry optimisation workflows

Note that variations of these exist in the scram module and the system optimisation module, which will be redeveloped in the future.

• optimise_ligand

• run_constrained_optimisation

• run_optimisation

• run_soft_md_cycle

• shift_beads

• soften_forcefield

• yield_near_models

• yield_shifted_models