molecular_dynamics
This is summary documentation for hippynn.molecular_dynamics module. Click here for full documentation.
API Summary for sub-modules:
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
This module is only available if the ase package is installed. |
|
Read outputs from LAMMPS, Gromacs. |
|