qcscine / swoose
☆12Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for swoose
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆14Updated 2 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆13Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆16Updated 4 months ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- QM/MM interfacing in Python☆10Updated 5 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆15Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Extended conductor-like polarizable continuum solvation model☆18Updated last month
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 3 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- References, presentations and other resources☆15Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- ☆18Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 4 years ago
- ☆24Updated this week