openforcefield / openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
☆43Updated last week
Alternatives and similar repositories for openff-fragmenter:
Users that are interested in openff-fragmenter are comparing it to the libraries listed below
- Package for consistent reporting of relative free energy results☆39Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆10Updated 5 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years 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
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- A package for all physics based/related models☆49Updated 7 months ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- AIMNet-NSE model☆42Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- An automated framework for generating optimized partial charges for molecules☆36Updated last week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 4 months ago
- ☆26Updated last year
- Computational chemistry benchmark data sets for non-covalent interactions☆28Updated 3 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 8 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆69Updated this week
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Physical validation of molecular simulations☆56Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 months ago