JacksonBurns / py2sambvcaLinks
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
☆25Updated 2 months ago
Alternatives and similar repositories for py2sambvca
Users that are interested in py2sambvca are comparing it to the libraries listed below
Sorting:
- AI-enhanced computational chemistry☆118Updated 2 weeks ago
- ORCA Python Interface☆99Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- ☆75Updated 11 months ago
- ☆50Updated 3 years ago
- tmQM dataset files☆58Updated 8 months ago
- MLP training for molecular systems☆54Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- code for single-ended and double-ended molecular GSM☆63Updated last month
- ☆42Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated this week
- ☆36Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆54Updated last month
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- ☆90Updated last month
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆93Updated 3 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆152Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆47Updated last month
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- ☆64Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆106Updated this week
- Gromacs Topology Files for common Ionic Liquids☆22Updated last year