selimsami / qforce
☆58Updated 4 months ago
Alternatives and similar repositories for qforce:
Users that are interested in qforce are comparing it to the libraries listed below
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- Quick Reaction Coordinate using Python☆38Updated 8 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- MLP training for molecular systems☆43Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆55Updated last month
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Molecular structure optimizer☆115Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 7 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆50Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- tmQM dataset files☆52Updated this week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- ☆66Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 7 months ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆73Updated this week