Easily submit job inputs to different clusters.
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Updated
Jul 22, 2019 - Shell
Easily submit job inputs to different clusters.
A script to automatically convert OMara group simulation datasets into a format suitable for the Australasian Computational and Simulation Commons data repository
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
Scripts to help with the execution of GAMESS
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/
A gromacs tutorial for creating a gromos54A7 simulation system of a protein in a simple membrane
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
Creating and submitting ORCA input; processing ORCA output.
Script to couple CFOUR with Gaussian via the "External" keyword
Tutorial for DFTB+. It provides input files and SLURM submission scripts for a fast introduction to DFTB+ and DFTB+NEGF
🐰 Simple basis set parser for the ORCA quantum chemistry package
Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers
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.
A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.
wrapper for the extended tight-binding semi-empirical program package xtb
Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
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