nwchem

NWChem: Open Source High-Performance Computational Chemistry

Open source graphical interface to various DFT/Quantum chemistry codes

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

NWChem: Open Source High-Performance Computational Chemistry

YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.

Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.

SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

NWChem output parser

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

Singularity Recipe for NWChem

Run sets of computational chemistry calculations in batch.

Chebyshev propagator for RT-TDDFT module in NWChem

Queue for quantum chemistry software.

A fork from original gabedit repository at sourceforge with better NWChem support

Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical approach by NWChem. A web based java application is developed embedding the developed prediction model(s). This web application completely automates the process of extraction of data from NWChem log files and the use the data for the one-bond coupling-constants prediction.

Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.

Easily submit job inputs to different clusters.