molecular_dynamics

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

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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