OpenFreeEnergy / konnektor
Algorithms for various Network Layouts and Tooling for planning FE Calculations
☆15Updated last month
Alternatives and similar repositories for konnektor:
Users that are interested in konnektor are comparing it to the libraries listed below
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆11Updated last week
- 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☆13Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆25Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated last month
- Robust Equilibration Detection☆18Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 2 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last year
- ☆26Updated last week
- OpenFF NAGL☆16Updated this week
- Package for consistent reporting of relative free energy results☆37Updated last month
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- ☆43Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last week
- Python code for generating Boresch restraints from MD simulations☆19Updated 2 years ago
- ☆26Updated last year
- Machine Learning model for molecular micro-pKa prediction☆38Updated 4 months ago
- ☆32Updated 5 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 5 months ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Updated 2 months ago
- ☆33Updated 11 months ago
- ☆29Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Density based object completion over PBC.☆27Updated 2 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 2 months ago