chauncey-garrett / gaussian-toolsLinks
Useful tools written for Gaussian (an electronic structure program for computational chemistry)
☆30Updated 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
Sorting:
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- tmQM dataset files☆53Updated 5 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Updated 5 months ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 11 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A collection of tools for the help with Gaussian 16.☆31Updated 5 years ago
- code for single-ended and double-ended molecular GSM☆62Updated last month
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 10 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 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…☆43Updated 6 months ago
- ☆21Updated last week
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated last week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago