A collection of tools for the help with Gaussian 16.
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Updated
Jan 20, 2020 - Shell
A collection of tools for the help with Gaussian 16.
Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
🐰 Simple basis set parser for the ORCA quantum chemistry package
Tutorial for DFTB+. It provides input files and SLURM submission scripts for a fast introduction to DFTB+ and DFTB+NEGF
Creating and submitting ORCA input; processing ORCA output.
Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers
Script to couple CFOUR with Gaussian via the "External" keyword
Scripts to help with the execution of GAMESS
wrapper for the extended tight-binding semi-empirical program package xtb
A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
Gaussian software job automation. But can be modified for other computational softwares also.
Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.
This article has been written to help chemists to run mechanistic studies in ORCA
Locally modified fu-4.0; Upstream at https://sourceforge.net/projects/fusuite/
Easily submit job inputs to different clusters.
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
A script to automatically convert OMara group simulation datasets into a format suitable for the Australasian Computational and Simulation Commons data repository
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