C++ toolkit for use in reading in and analyzing Gromacs files
☆13Oct 3, 2020Updated 5 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:
- A python package for performing GROMACS simulation ensembles☆20Feb 1, 2026Updated 4 months ago
- Density based object completion over PBC.☆32Apr 23, 2026Updated 2 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 4 months ago
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated 11 months ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated 2 years ago
- ☆13Mar 21, 2021Updated 5 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
- A flexible, templated GPU library of neighbor search algorithms.☆11Jul 22, 2021Updated 4 years ago
- ☆11Mar 28, 2026Updated 3 months ago
- Materials Design by Monte Carlo Tree Search☆35Dec 2, 2021Updated 4 years ago
- Real time monitoring and visualization of Amber MD simulations☆17Feb 6, 2020Updated 6 years ago
- Cadishi: CAlculation of DIStance HIstograms☆16Sep 16, 2020Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Modern Fortran toolkit for analyzing GROMACS simulations☆14Oct 3, 2020Updated 5 years ago
- Single Page Web Application for displaying and studying molecular models☆32Jun 23, 2024Updated 2 years ago
- Python version of the modified Seminario method code☆18Nov 15, 2020Updated 5 years ago
- Fork of library used in reading xtc files from GROMACS simulations☆14Mar 9, 2017Updated 9 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- C++ implementation of the Diffusion Map, with Python bindings☆10Aug 22, 2017Updated 8 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
- Examples for the freud library.☆15Jun 22, 2026Updated last week
- A collection of scripts for producing and analyzing simulations, for computational materials science.☆11Jun 10, 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.
- SKIRT version 7 -- 3D dust radiative transfer☆15May 8, 2019Updated 7 years ago
- Gasp is a bridge between Doxygen and Sphinx allowing import of Doxygen doc in Sphinx.☆12Jan 12, 2017Updated 9 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago
- Python script for command-line manipulation of molecules☆22May 20, 2026Updated last month
- Library for running trials with parameter variation☆13Oct 14, 2018Updated 7 years ago
- Materials for the Neural Network tutorial at PyData NYC 2019☆15Feb 15, 2023Updated 3 years ago
- A lightweight C++11 Monte Carlo molecular simulation engine☆10Aug 1, 2017Updated 8 years ago
- A tool to characterize the local structure of liquid water by geometric order parameters.☆15Jul 31, 2024Updated last year
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆44Updated this week
- 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.
- Linting Fortran code in Atom with gfortran☆13Jul 28, 2023Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆33Jul 28, 2025Updated 11 months ago
- Plots absorption spectra from from ORCA output files☆21May 10, 2026Updated last month
- Calculation of Wigner symbols and related constants☆14May 13, 2025Updated last year
- Library for computing anisotropy extension to SOAP descriptors☆11Jun 19, 2026Updated last week
- An inversion-of-control framework for developing modular scientific software.☆13Jun 19, 2026Updated last week
- Generic and fast hash table implemented in Fortran, similar to khash in C☆24Jan 15, 2026Updated 5 months ago