MDAnalysis / MDAnalysisDataLinks
Access to data for workshops and extended tests of MDAnalysis.
☆17Updated 8 months ago
Alternatives and similar repositories for MDAnalysisData
Users that are interested in MDAnalysisData are comparing it to the libraries listed below
Sorting:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 6 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Contributed and additional nodes for maize☆14Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- pKa estimates for proteins using an ensemble approach☆28Updated 7 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- ☆37Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated this week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated 11 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- ☆43Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆43Updated last year
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 5 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 3 months ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 5 months ago
- ☆19Updated 6 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- ☆16Updated 3 weeks ago
- ☆26Updated last year