openforcefield / qca-dataset-submissionLinks
Data generation and submission scripts for the QCArchive ecosystem.
☆35Updated this 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
Sorting:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Package for consistent reporting of relative free energy results☆39Updated last month
- OpenFF NAGL☆16Updated 3 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- 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 last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 10 months ago
- Advanced toolkit for binding free energy calculations☆32Updated last month
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Physical validation of molecular simulations☆56Updated last week
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Dihedral scanner with wavefront propagation☆34Updated 2 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated 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
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- A comprehensive toolkit for predicting free energies☆53Updated 6 months ago
- Endstate corrections from MM to QML potential☆13Updated last year