TDMDpy: A python package to calculate thermodynamic quantities from MD simulations.
- Orthobaric densities
- Radial distribution functinos
- Self diffusion coefficients
- Enthalpy of vaporization
- Vibrational density of states
- Single-point energy and force predictions with ML potentials, using pyNEP
- Normal mode analysis for single water molecule in gas-phase, using kALDo
- Create systems of hydrogen-disordered ice structures, using genice2
- Examples highlighting usage of TDMDpy will be acessible in a spearate repo as relevant publication is avialable.
- TDMDpy is currently developed for linux machine only, and might be made to compatiable with Windows later.
Copyright (c) 2021, Zekun Chen
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.