OpenBioSim / sireLinks
Sire Molecular Simulations Framework
☆56Updated this week
Alternatives and similar repositories for sire
Users that are interested in sire are comparing it to the libraries listed below
Sorting:
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- ☆65Updated last year
- An interoperable Python framework for biomolecular simulation.☆114Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆44Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- ☆54Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆95Updated last month
- Enable cheminformatics and quantum chemistry☆74Updated 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…☆53Updated last year
- ☆35Updated 8 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated 3 weeks ago
- ☆54Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆63Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- ☆43Updated 3 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆36Updated last week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆44Updated last week