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.
pip install git+https://github.com/ZKC19940412/tdmdpyCopyright (c) 2024, Zekun Chen, Bohan Li
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.