OpenFreeEnergy / cinnabarLinks
Package for consistent reporting of relative free energy results
☆39Updated last month
Alternatives and similar repositories for cinnabar
Users that are interested in cinnabar are comparing it to the libraries listed below
Sorting:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated last month
- OpenFF NAGL☆17Updated last week
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆37Updated 10 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- ☆44Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- An automated framework for generating optimized partial charges for molecules☆38Updated 2 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- ☆29Updated 2 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 7 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- A comprehensive toolkit for predicting free energies☆55Updated 6 months ago
- Robust Equilibration Detection☆23Updated 3 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated 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
- The MDAnalysis Toolkits Registry☆18Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 11 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated 3 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆46Updated this week