openforcefield / openff-recharge
An automated framework for generating optimized partial charges for molecules
☆33Updated 3 weeks ago
Alternatives and similar repositories for openff-recharge:
Users that are interested in openff-recharge are comparing it to the libraries listed below
- Package for consistent reporting of relative free energy results☆37Updated 3 weeks ago
- OpenFF NAGL☆16Updated last week
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last month
- Advanced toolkit for binding free energy calculations☆32Updated 3 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆11Updated 2 weeks ago
- Dihedral scanner with wavefront propagation☆32Updated 9 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆40Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated 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…☆51Updated 8 months ago
- ☆21Updated 3 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆25Updated 2 weeks ago
- ☆10Updated 5 years ago
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- ☆26Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 5 months ago
- ☆33Updated 4 months ago
- Partial Charge assignment for Molecular Dynamics☆17Updated 5 months ago