Coarse-graining potentials from atomistic references made easy
☆26Sep 27, 2021Updated 4 years ago
Alternatives and similar repositories for csg
Users that are interested in csg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The source of the votca-csg and xtp packages☆66Updated this week
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 6 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Sep 28, 2021Updated 4 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆69Aug 2, 2026Updated 3 weeks ago
- Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run l…☆18Aug 10, 2026Updated 3 weeks 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.
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆49Aug 19, 2024Updated 2 years ago
- Simple microcanonical Molecular Dynamics simulation of a Lennard-Jones fluid in a periodic boundary☆10Jan 2, 2018Updated 8 years ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆20Jun 2, 2026Updated 2 months ago
- Conversion tool for molecular simulations☆230Jan 22, 2026Updated 7 months ago
- An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM☆20Jul 27, 2026Updated last month
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated last year
- ☆32Sep 18, 2021Updated 4 years ago
- general purpose coarse-grained molecular dynamics simulation package☆35Jan 27, 2023Updated 3 years ago
- Bottom-up Open-source Coarse-graining Software☆24Jun 12, 2026Updated 2 months 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.
- Molecular dynamics trajectory analysis in Tensorflow☆37Jun 21, 2017Updated 9 years ago
- Distributed cartesian cell-refinable grid☆14Apr 14, 2026Updated 4 months ago
- GROM is a GROMACS(mdp,itp,top) files with Syntax Highlighting and PDB Editor with visual cues in one package based on Qt5,PyQt5 and Pyth…☆11Nov 14, 2016Updated 9 years ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆60Mar 26, 2025Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated 2 years ago
- Mapping from Coarse Grain Models to Atomistic (and Back)☆22Sep 27, 2023Updated 2 years ago
- An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM☆39May 28, 2025Updated last year
- An open library for the analysis of molecular dynamics trajectories☆729Aug 19, 2026Updated last week
- The Molecular Dynamics teaching code.☆12Oct 17, 2025Updated 10 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Zambeze is a distributed task orchestration system to manage science application tasks across large-scale and edge computing systems.☆10Sep 13, 2024Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- The CEED high-order Field and Mesh Specification☆16Sep 10, 2021Updated 4 years ago
- Tree Search Molecular Dynamics Simulation☆11Aug 25, 2019Updated 7 years ago
- Modern Fortran toolkit for analyzing GROMACS simulations☆14Oct 3, 2020Updated 5 years ago
- helPME: an efficient library for particle mesh Ewald☆32Feb 28, 2022Updated 4 years ago
- To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.☆31Apr 15, 2025Updated last year
- BoFiN HEOM Python version.☆17Aug 28, 2023Updated 3 years ago
- Репозиторий курса "Введение в машинное обучение" в Техносфере☆13Dec 15, 2020Updated 5 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.
- A molecule viewer with cavity computation☆17Jul 29, 2026Updated last month
- This script makes a cyclic peptide or cyclic nucleotide topology file for GROMACS out of (specially prepared) linear molecule topology fi…☆15Nov 24, 2020Updated 5 years ago
- Python package for generating Markov state models☆17Jun 11, 2026Updated 2 months ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Jun 26, 2018Updated 8 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 8 years ago
- More Preformant Gower distance with modern Python tooling☆15Apr 11, 2026Updated 4 months ago
- KDE Plasmoid software updater for openSUSE Tumbleweed☆13Jul 25, 2025Updated last year