MDAnalysis / MDAnalysisDataLinks
Access to data for workshops and extended tests of MDAnalysis.
☆19Updated last year
Alternatives and similar repositories for MDAnalysisData
Users that are interested in MDAnalysisData are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆41Updated last week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆62Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- ☆31Updated last week
- ☆44Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 2 weeks ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated last month
- 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
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆34Updated 5 months ago
- fastsolv python package, website, and paper code☆38Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- ☆31Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆33Updated 2 weeks ago
- ☆24Updated 5 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Updated 2 months ago
- ☆13Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 5 months ago