biomos / gromosXXView external linksLinks
md++ code
☆13Updated this week
Alternatives and similar repositories for gromosXX
Users that are interested in gromosXX are comparing it to the libraries listed below
Sorting:
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Oct 17, 2023Updated 2 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Jun 3, 2025Updated 8 months ago
- ☆31Jan 26, 2026Updated 3 weeks ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆13Feb 5, 2026Updated last week
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Bayesian inference of conformational populations☆13Jun 11, 2025Updated 8 months ago
- Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems☆16Mar 8, 2019Updated 6 years ago
- Deep neural network based prediction model for gene essentiality prediction in microbes☆10Feb 11, 2021Updated 5 years ago
- Accelerated molecular crystal structure determination from powder diffraction data☆13Jun 20, 2025Updated 7 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- Supplementary scripts for Z1+ users☆16Dec 12, 2025Updated 2 months ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆17Dec 31, 2025Updated last month
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- Powder X-ray diffraction Rietveld refinement using FullProf.☆12Mar 20, 2022Updated 3 years ago
- ☆17Nov 19, 2024Updated last year
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- ☆10Feb 12, 2025Updated last year
- A package for molecular dynamics analysis and parallel tempering in GROMACS☆11May 25, 2021Updated 4 years ago
- GPU Accelerated 3D Cell Simulator☆11Updated this week
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- ☆13Apr 11, 2019Updated 6 years ago
- Times Square Sampling☆12Feb 24, 2023Updated 2 years ago
- Python Virtual Atomic Force Microscope☆14May 27, 2021Updated 4 years ago
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 2 years ago
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated this week
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Nov 15, 2022Updated 3 years ago
- Parameter estimation for complex physical problems often suffers from finding ‘solutions’ that are not physically realistic. The PEUQSE s…☆14May 28, 2025Updated 8 months ago
- A unified interface to compute hydrodynamic displacements.☆13Updated this week
- ☆11Jan 23, 2019Updated 7 years ago
- Portal to minitel webservices written in micropython for ESP32 microcontroller☆13Mar 20, 2023Updated 2 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jan 12, 2026Updated last month
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- [JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison☆25Dec 27, 2025Updated last month
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago