OpenBioSim / sireLinks
Sire Molecular Simulations Framework
☆63Updated this week
Alternatives and similar repositories for sire
Users that are interested in sire are comparing it to the libraries listed below
Sorting:
- An interoperable Python framework for biomolecular simulation.☆145Updated this week
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆62Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated last week
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆137Updated 2 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 2 weeks ago
- An application for configuring and running simulations with OpenMM☆76Updated 3 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- Package for consistent reporting of relative free energy results☆41Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆35Updated 3 weeks ago
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Force Fields☆67Updated last year
- ☆65Updated 6 months ago
- ☆36Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 10 months ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- ☆67Updated 9 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆72Updated 2 years ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆83Updated 4 months ago