molecular_dynamics

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

API Summary for sub-modules:

• box_volume_calculator
• coarse_grain
• md
• misc
• pbc_tools
• rdf
• readers
• writers

Links to Full Documentation:

A range of tools for working with MD data and running MD using hippynn. Includes tools for processing MD data to use for training hippynn models and analyzing MD trajectories, a custom molecular dynamics driver that allows for the design of user-created algorithms, and a suite of functions for applying coarse-graining mappings to all-atom data.

Modules

box_volume_calculator
coarse_grain
md	This module is only available if the ase package is installed.
misc
pbc_tools
rdf
readers	Read outputs from LAMMPS, Gromacs.
writers