A series of tools was developed to perform post-analysis on molecular dynamics trajectories from the LAMMPS software.
Significance and Impact
PyLAT uses best practices to calculate important properties for electrolyte systems such as viscosities, self-diffusivities, ionic conductivities, molecule or ion pair lifetimes, dielectric constants, and radial distribution functions in an accurate and reproducible manner.
- Requires minimal user input, which aids in both reproducibility and automation
- Includes first-of-its-kind implementation of recently published best practices for viscosity calculations
- Flexible parsing allows for customized LAMMPS output files