openforcefield / qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
☆35Updated last week
Alternatives and similar repositories for qca-dataset-submission:
Users that are interested in qca-dataset-submission are comparing it to the libraries listed below
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- Advanced toolkit for binding free energy calculations☆32Updated 3 months ago
- ☆34Updated 7 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- OpenFF NAGL☆16Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆21Updated 4 years ago
- Physical validation of molecular simulations☆56Updated 2 weeks ago
- Dihedral scanner with wavefront propagation☆33Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated 3 weeks ago
- Computational chemistry benchmark data sets for non-covalent interactions☆28Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Robust Equilibration Detection☆20Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- An automated framework for generating optimized partial charges for molecules☆36Updated last week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆17Updated last week
- ☆43Updated 3 years ago
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- 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 11 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year