Fast PBC wrapping and unwrapping for VMD
☆27Nov 25, 2024Updated last year
Alternatives and similar repositories for qwrap
Users that are interested in qwrap are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Jun 26, 2018Updated 8 years ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 3 months ago
- VMD plugin to calculate and visualize clusters of conformations for a trajectory☆24Oct 24, 2018Updated 7 years ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 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.
- Development version of the pbctools plugin for VMD.☆17Aug 19, 2025Updated 11 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- Collective variables library for molecular simulation and analysis programs☆241Updated this week
- Scripts for PCA and related analyses of lipid motions☆10Jun 21, 2022Updated 4 years ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆18May 26, 2026Updated last month
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- A VMD script to calculate side-chain and backbone dihedrals (torsion angles)☆14Jun 4, 2016Updated 10 years ago
- Instructions for Building Software on Various Platforms☆17May 12, 2025Updated last year
- ☆39Dec 6, 2012Updated 13 years 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.
- Main code repository for FATSLiM☆23Feb 13, 2022Updated 4 years ago
- Python Tools for NAMD☆24May 7, 2025Updated last year
- APBS - software for biomolecular electrostatics and solvation☆132Jul 27, 2020Updated 5 years ago
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆45Dec 16, 2022Updated 3 years ago
- Implementation of corrections for diffusion coefficients in membrane simulations.☆10Aug 2, 2022Updated 3 years ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Automatic MARTINI parametrization of small organic molecules☆76May 28, 2025Updated last year
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Mar 25, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Oct 31, 2024Updated last year
- Parameter/topology editor and molecular simulator☆451Jul 1, 2026Updated 3 weeks ago
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 6 years ago
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆13Mar 28, 2018Updated 8 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago
- Neural functional theory for inhomogeneous fluids - Tutorial☆16May 20, 2025Updated last year
- ☆11Oct 18, 2019Updated 6 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- ☆15Apr 7, 2022Updated 4 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.
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆47Jul 13, 2026Updated last week
- ExBLAS: fast, accurate, and reproducible BLAS☆17Sep 13, 2021Updated 4 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- LOOS: a lightweight object-oriented structure analysis library☆130Jul 9, 2026Updated 2 weeks ago
- ☆13Dec 17, 2025Updated 7 months ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated 11 months ago
- pdbTool: An object-oriented Julia tool to parse PDB files and work with them☆17Jan 24, 2021Updated 5 years ago