🐰 Simple basis set parser for the ORCA quantum chemistry package
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Updated
Apr 6, 2017 - Shell
🐰 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
Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
Easily submit job inputs to different clusters.
Scripts to help with the execution of GAMESS
Creating and submitting ORCA input; processing ORCA output.
Locally modified fu-4.0; Upstream at https://sourceforge.net/projects/fusuite/
A collection of tools for the help with Gaussian 16.
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
A gromacs tutorial for creating a gromos54A7 simulation system of a protein in a simple membrane
A script to automatically convert OMara group simulation datasets into a format suitable for the Australasian Computational and Simulation Commons data repository
Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers
Script to couple CFOUR with Gaussian via the "External" keyword
Gaussian software job automation. But can be modified for other computational softwares also.
wrapper for the extended tight-binding semi-empirical program package xtb
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
This article has been written to help chemists to run mechanistic studies in ORCA
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