OpenFreeEnergy / konnektorLinks
Algorithms for various Network Layouts and Tooling for planning FE Calculations
☆19Updated this week
Alternatives and similar repositories for konnektor
Users that are interested in konnektor 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☆14Updated 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
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated last month
- This package contains tools for setting up hybrid-topology FE calculations☆29Updated last month
- Package for consistent reporting of relative free energy results☆39Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- ☆29Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- ☆32Updated last year
- 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
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- OpenFF NAGL☆17Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- Robust Equilibration Detection☆23Updated 3 months ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- ☆44Updated 3 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated last year
- ☆27Updated last year
- ☆37Updated 11 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated 3 weeks ago