selimsami / qforceLinks
☆60Updated this week
Alternatives and similar repositories for qforce
Users that are interested in qforce are comparing it to the libraries listed below
Sorting:
- OpenMM plugin for simulating electrochemical systems☆21Updated 9 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated this week
- Physical validation of molecular simulations☆56Updated this week
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- MLP training for molecular systems☆49Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆112Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆50Updated 10 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆28Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆48Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- ☆73Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆92Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 9 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆63Updated 2 weeks ago