Allen-Tildesley / examplesLinks
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
☆338Updated last month
Alternatives and similar repositories for examples
Users that are interested in examples are comparing it to the libraries listed below
Sorting:
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆311Updated 2 months ago
- n2p2 - A Neural Network Potential Package☆241Updated 10 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆338Updated last week
- i-PI: a universal force engine☆285Updated last week
- LAMMPS tutorials for both beginners and advanced users☆133Updated 4 months ago
- DFTB+ general package for performing fast atomistic simulations☆412Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆380Updated last week
- LAMMPS inputs and data files☆290Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Updated 3 months ago
- Materials science with Python at the atomic-scale☆229Updated last week
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆239Updated this week
- A repository for quantum chemistry basis sets☆187Updated 2 months ago
- 1D density functional theory code in Python☆140Updated 2 years ago
- A swiss army knife to generate proton-disordered ice structures.☆81Updated last month
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆66Updated 3 weeks ago
- A minimalistic atomic Density Functional Theory (DFT) code☆145Updated last week
- LAMMPS tutorials for Beginners☆435Updated 2 years ago
- Tool to build force field input files for molecular simulation☆186Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆206Updated last month
- LAMMPS input from lammpstutorials.github.io☆58Updated 4 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆70Updated 4 years ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆179Updated 6 months ago
- Combining Psi4 and Numpy for education and development.☆386Updated 2 years ago
- Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt☆110Updated last month
- Sample codes for my book on molecular dynamics simulation☆278Updated last week
- A code to generate atomic structure with symmetry☆356Updated this week
- Classical molecular simulation code☆157Updated last year
- ☆232Updated 5 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago