OpenBioSim / sireLinks
Sire Molecular Simulations Framework
☆59Updated last 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.☆126Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆52Updated last week
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- An application for configuring and running simulations with OpenMM☆73Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last month
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 4 months ago
- A graph-based workflow manager for computational chemistry pipelines☆66Updated 6 months ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- 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…☆54Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆108Updated last week
- Package for consistent reporting of relative free energy results☆39Updated last week
- STORMM: Structure and TOpology Replica Molecular Mechanics☆80Updated 3 weeks ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- Molecular Library Toolbox☆61Updated last week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated this week
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 8 months ago
- ☆65Updated 2 months ago
- ☆73Updated 2 weeks ago
- ☆44Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated last week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago