A Set of Tutorials for the LAMMPS Simulation Package
☆42Oct 1, 2025Updated 6 months ago
Alternatives and similar repositories for lammpstutorials-article
Users that are interested in lammpstutorials-article are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- ☆25Mar 8, 2023Updated 3 years ago
- A universal file format for gas adsorption experiments☆22Mar 30, 2026Updated last week
- ☆58Updated this week
- LAMMPS tutorials for both beginners and advanced users☆138Oct 2, 2025Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Aug 19, 2024Updated last year
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- A python implementation of the Fast Stokesian Dynamics methods (A. Fiore, J. Swan, 2019) which leverage the library JAX to just-in-time c…☆10Dec 7, 2025Updated 4 months ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 11 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆29May 8, 2025Updated 11 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- This is a collection of answers to a SM book Statistical Mechanics Theory and Molecular simulation written by Mark E. Tuckerman. Lecture…☆39May 26, 2016Updated 9 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 7 months ago
- Personal functions for making figures in Python☆19Mar 24, 2026Updated 2 weeks ago
- Collection of tools for running MD, QM, and QM/MM calculations☆20Sep 27, 2025Updated 6 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆93Updated this week
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆28Jan 21, 2026Updated 2 months ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- A GPU-enabled Brownian dynamics package for simulation of polymeric solutions☆14Feb 26, 2023Updated 3 years ago
- ☆18Jul 14, 2022Updated 3 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 2 years ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Jul 2, 2024Updated last year
- Event-driven molecular dynamics simulations for hard spheres☆18Dec 9, 2024Updated last year
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆56Apr 1, 2025Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Feb 4, 2026Updated 2 months ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆17Mar 27, 2025Updated last year
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆20Mar 8, 2026Updated last month
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆25Oct 4, 2024Updated last year
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- LAMMPS input from lammpstutorials.github.io☆58Oct 1, 2025Updated 6 months ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 4 years ago