C++ toolkit for use in reading in and analyzing Gromacs files
☆13Oct 3, 2020Updated 6 years ago
Alternatives and similar repositories for libgmxcpp
Users that are interested in libgmxcpp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Modern Fortran toolkit for analyzing GROMACS simulations☆14Oct 3, 2020Updated 6 years ago
- Fork of library used in reading xtc files from GROMACS simulations☆14Mar 9, 2017Updated 9 years ago
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 3 months ago
- Density based object completion over PBC.☆33Apr 23, 2026Updated 6 months ago
- The Surface Assessment via Grid Evaluation (SuAVE) software was developed to account for the effect of curvature in the calculations of s…☆12Jun 7, 2026Updated 4 months 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.
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 3 months ago
- iRASPA for macOS☆12Sep 17, 2026Updated last month
- the simple alchemistry test set☆10Nov 20, 2025Updated 11 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆20Feb 10, 2026Updated 8 months ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated 2 years ago
- ☆11Mar 28, 2026Updated 7 months ago
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- A set of tools for analyzing molecular dynamics simulations☆13Updated this week
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A python package for the prediction of chemical shieldings of organic solids and beyond.☆23Sep 30, 2026Updated 3 weeks ago
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆17Oct 18, 2023Updated 3 years ago
- A flexible, templated GPU library of neighbor search algorithms.☆11Oct 22, 2026Updated last week
- Grace (xmgrace) plotting tool☆14May 25, 2017Updated 9 years ago
- ☆13Mar 21, 2021Updated 5 years ago
- Python version of the modified Seminario method code☆18Nov 15, 2020Updated 5 years ago
- Single Page Web Application for displaying and studying molecular models☆31Jun 23, 2024Updated 2 years ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Mar 21, 2023Updated 3 years ago
- package to generate relative rotational positions and orientations of two molecular structures☆18Jun 15, 2026Updated 4 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A tool to characterize the local structure of liquid water by geometric order parameters.☆15Jul 31, 2024Updated 2 years ago
- Master project repository for Gøran Brekke Svaland. Molecular Dynamics using LAMMPS. CLAYFF. REAXFF.☆12May 26, 2015Updated 11 years ago
- C++ implementation of the Diffusion Map, with Python bindings☆10Aug 22, 2017Updated 9 years ago
- Gasp is a bridge between Doxygen and Sphinx allowing import of Doxygen doc in Sphinx.☆12Jan 12, 2017Updated 9 years ago
- Materials Design by Monte Carlo Tree Search☆35Dec 2, 2021Updated 4 years ago
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆12Feb 1, 2024Updated 2 years ago
- nom-based SMILES parser for Rust based on OpenSMILES☆12Nov 15, 2020Updated 5 years ago
- A collection of scripts for producing and analyzing simulations, for computational materials science.☆11Jun 10, 2015Updated 11 years ago
- StereoVision-SLAM is a real-time visual stereo SLAM (Simultaneous Localization and Mapping)☆10Jun 27, 2024Updated 2 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.
- Examples for the freud library.☆15Updated this week
- Python script for command-line manipulation of molecules☆21May 20, 2026Updated 5 months ago
- Cadishi: CAlculation of DIStance HIstograms☆16Sep 16, 2020Updated 6 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 3 years ago
- Gromacs topology template generator☆16Jul 15, 2021Updated 5 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆10Jul 5, 2025Updated last year