A simple Lennard-Jones molecular dynamics software
☆29Jul 10, 2024Updated last year
Alternatives and similar repositories for simplemd
Users that are interested in simplemd are comparing it to the libraries listed below
Sorting:
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated last month
- Some C++ code for basic Molecular Dynamics simulations.☆11Sep 12, 2018Updated 7 years ago
- Python code for learning Molecular Dynamics simulations☆53Dec 4, 2020Updated 5 years ago
- ☆13Dec 14, 2024Updated last year
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- ☆48Jul 16, 2025Updated 7 months ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- PINY cleanup and new feature integration.☆13Dec 9, 2016Updated 9 years ago
- ☆11Oct 18, 2019Updated 6 years ago
- A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials☆10Jul 29, 2019Updated 6 years ago
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆12Aug 1, 2023Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated last year
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Nov 24, 2021Updated 4 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- ☆14Sep 20, 2024Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Feb 23, 2026Updated last week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Dec 5, 2025Updated 2 months ago
- Lennard Jones Molecular Dynamics in C++☆14Jun 17, 2016Updated 9 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆339Updated this week
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆17Feb 17, 2025Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- On-the-fly calculation of Transport Properties☆28Jun 19, 2023Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆43Dec 16, 2022Updated 3 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- ☆18Dec 29, 2025Updated 2 months ago
- Collection of tools to help initialize and manipulate geometries in two and three dimensions.☆24Updated this week
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Nov 12, 2021Updated 4 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Oct 30, 2022Updated 3 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Nov 9, 2021Updated 4 years ago
- Notebooks for NYU Statistical Mechanics☆20Jul 6, 2023Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Aug 19, 2025Updated 6 months ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Aug 2, 2023Updated 2 years ago
- Classical molecular simulation code☆161Jul 13, 2024Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated 2 months ago