LiquidLib is a post-processing tool for molecular dynamics simulations with the capabilities to compute quantities useful in studying liquids and glasses. This package has built in support to analyze LAMMPS, GROMACS, and VASP trajectory files. The new release (v0.2) can run on a single processor or a shared memory module with OpenMP support.
LiquidLib has the capabilities to compute the following quantities:
- Pair Distribution Function
- Structure Factor
- Mean Squared Displacement
- Non-Gaussian Parameter
- Four-point Correlation Function
- Velocity Auto Correlation Function
- Self van Hove Correlation Function
- Coherent van Hove Correlation Function
- Self Intermediate Scattering Function
- Coherent Intermediate Scattering Function
Authors and Contributors
This project is developed and maintained by Zhang-Group. Individuals who wrote the source codes are Zhikun Cai (@caizkun), Abhishek Jaiswal (@jaisabhi), and Nathan Walter (@walternathan6754).
Please cite us as follows if you make use of our package in your work.
- Zhikun Cai, Abhishek Jaiswal, Nathan Walter, Yang Zhang, LiquidLib documentation manual v0.2, https://github.com/Zhang-Group/LiquidLib
For obtaining user support please contact us at Zhang-Group.