md

This is summary documentation for hippynn.molecular_dynamics.md module. Click here for full documentation.

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This module is only available if the ase package is installed.

Classes

ASELangevinDynamics(force_db_name, ...[, ...])	Implements the Langevin algorithm from the ASE codebase
LangevinDynamics(force_db_name, ...[, ...])	Implements the Langevin algorithm
MolecularDynamics(variables, model[, ...])	Driver for MD run
NullUpdater()	Makes no change to the variable data at each step of MD.
Variable(name, data[, model_input_map, ...])	Tracks the state of a quantity (eg.
VariableUpdater()	Parent class for algorithms that make updates to the data of a Variable during each step of an MD simulation.
VelocityVerlet(force_db_name[, force_units, ...])	Implements the Velocity Verlet algorithm