OpenFreeEnergy / alchemiscaleLinks
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
☆28Updated this week
Alternatives and similar repositories for alchemiscale
Users that are interested in alchemiscale are comparing it to the libraries listed below
Sorting:
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated this week
- OpenFF NAGL☆16Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- Package for consistent reporting of relative free energy results☆39Updated last month
- Robust Equilibration Detection☆22Updated last month
- ☆28Updated 3 weeks ago
- Repository for the 2024 OpenFE industry benchmark efforts☆21Updated last month
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- ☆35Updated 9 months ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last month
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 6 months ago
- Endstate corrections from MM to QML potential☆12Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- ☆43Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- the simple alchemistry test set☆9Updated 5 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 5 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated last month