peastman / quantumLinks
☆16Updated 5 months ago
Alternatives and similar repositories for quantum
Users that are interested in quantum are comparing it to the libraries listed below
Sorting:
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 4 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 7 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated last year
- Partial Charge assignment for Molecular Dynamics☆21Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated 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
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- ☆85Updated 11 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆41Updated 11 months ago
- Basis set optimization library for quantum chemistry☆35Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- Physical validation of molecular simulations☆56Updated last month
- Python package for generating Markov state models☆17Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- Infrastructure to implement and train NNPs☆18Updated 2 weeks ago
- High level API for using machine learning models in OpenMM simulations☆119Updated last month
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆10Updated 6 months ago
- OpenFF NAGL☆17Updated 2 weeks ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- The future of Packmol☆36Updated 2 months ago
- OpenMM plugin to interface with XTB☆16Updated 5 months ago