chauncey-garrett / gaussian-tools
Useful tools written for Gaussian (an electronic structure program for computational chemistry)
☆29Updated 8 years ago
Alternatives and similar repositories for gaussian-tools:
Users that are interested in gaussian-tools are comparing it to the libraries listed below
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆21Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated this week
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆21Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆69Updated this week
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆56Updated 3 months ago
- MDAnalysis wrapper around Packmol☆31Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- tmQM dataset files☆53Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated last year
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- ☆20Updated last week
- python scripts useful to users of computational chemistry software☆41Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆75Updated last month
- Quantum to Molecular Mechanics (Q2MM)☆24Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- ☆63Updated 4 months ago
- ☆58Updated 2 weeks ago
- MLP training for molecular systems☆46Updated 3 weeks ago
- A python script to plot an energy level diagram from an input file.☆28Updated 4 years ago