digital-chemistry-laboratory / multiwfn-mac-buildLinks
A build recipe for Multiwfn on MacOS
☆35Updated 3 weeks ago
Alternatives and similar repositories for multiwfn-mac-build
Users that are interested in multiwfn-mac-build are comparing it to the libraries listed below
Sorting:
- A homebrew formula for Multiwfn☆19Updated 3 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated last week
- ☆48Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated 11 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ☆36Updated last week
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆90Updated 3 months ago
- AI-enhanced computational chemistry☆113Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆58Updated 3 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ORCA Python Interface☆92Updated last week
- ☆61Updated 3 months ago
- Force field for ionic liquids☆68Updated 4 months ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Updated 8 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆109Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- ☆28Updated 3 years ago
- Generating Deep Potential with Python☆69Updated last month
- ☆45Updated 5 years ago