Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for modernized and updated examples from the 2nd edition.
☆18Sep 10, 2017Updated 8 years ago
Alternatives and similar repositories for allen-tildesley
Users that are interested in allen-tildesley are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A tool for performing post-processing of lammps log files☆12Jul 28, 2021Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆24Jan 16, 2015Updated 11 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆26Dec 7, 2019Updated 6 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- ☆82Dec 18, 2024Updated last year
- Builder for molecular systems☆17Feb 3, 2026Updated 5 months ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆345Mar 22, 2026Updated 4 months ago
- Classical molecular dynamics proxy application.☆31Jun 29, 2020Updated 6 years ago
- HMM implementation featuring Deal.II (FE) and LAMMPS (MD)☆19Mar 20, 2022Updated 4 years ago
- ☆13Jul 22, 2025Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 8 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Playmol is a(nother) software for building molecular models☆19Mar 14, 2023Updated 3 years ago
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆21Jun 12, 2024Updated 2 years ago
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆19Oct 3, 2020Updated 5 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆40May 28, 2015Updated 11 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆67Aug 21, 2024Updated last year
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- A fast solver for large scale MBAR/UWHAM equations☆41Sep 4, 2024Updated last year
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- Generate and perturb protein structural ensembles using the ExProSE algorithm☆24Oct 23, 2024Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆68Nov 26, 2025Updated 8 months ago
- ☆16Apr 22, 2025Updated last year
- Adding conjecturing to Sage☆14Mar 17, 2023Updated 3 years ago
- Molecular mechanics systems and simulation data☆21Jun 3, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- PePPer - Personalized Perturbation Profiler☆11Oct 4, 2018Updated 7 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- A curated, accuracy-first list of benchmarks for evaluating LLMs on scientific reasoning and discovery — math, physics, chemistry, materi…☆28Jul 13, 2026Updated 2 weeks ago
- An open-source cross-platform PDF reader with built-in hypothes.is annotations☆10Mar 5, 2016Updated 10 years ago
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- Bottom-up Open-source Coarse-graining Software☆24Jun 12, 2026Updated last month