General Description

Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems.

Basic Usage

Load the Schrodinger module as follows:

module load schrodinger

For different options to run Jaguar, type:

jaguar --help

Submitting Jaguar job to UGE

A job script example for running pKa calculation:

#$ -M
#$ -m ae
#$ -r y
module load schrodinger
jaguar pka _INPUT_FILE_NAME_

Useful Options

Further Information

See the official website: Jaguar