Input script for Monte Carlo (GCMC) simulations
☆20Sep 5, 2024Updated last year
Alternatives and similar repositories for GOMC-inputs
Users that are interested in GOMC-inputs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Aug 19, 2024Updated last year
- A Set of Tutorials for the LAMMPS Simulation Package☆43Apr 10, 2026Updated last week
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆25Oct 4, 2024Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 7 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- ☆10Oct 14, 2025Updated 6 months ago
- 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
- Template of molecule for LAMMPS☆12May 11, 2024Updated last year
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- ☆81Apr 16, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Polarisable force field for ionic liquids☆17Updated this week
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- ☆13Feb 8, 2022Updated 4 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- 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
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 2 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
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Sep 28, 2020Updated 5 years ago
- AI Agents on 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.
- A GPU-enabled Brownian dynamics package for simulation of polymeric solutions☆14Feb 26, 2023Updated 3 years ago
- ☆18Jul 14, 2022Updated 3 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25May 3, 2025Updated 11 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated last year
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 2 months ago
- Personal functions for making figures in Python☆19Mar 24, 2026Updated 3 weeks ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- LAMMPS input from lammpstutorials.github.io☆58Oct 1, 2025Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 3 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆94Updated this week
- LAMMPS tutorials for both beginners and advanced users☆138Oct 2, 2025Updated 6 months ago
- Learning Molecular Dynamics with LAMMPS☆16Jan 15, 2024Updated 2 years ago
- EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers☆59Updated this week
- GPU Monte Carlo Simulation Code with a taste of RASPA☆81Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago