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Jaguar

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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:

#!/bin/csh
#$ -M afs_id@nd.edu
#$ -m ae
#$ -r y
 
module load schrodinger
 
jaguar pka _INPUT_FILE_NAME_

Useful Options

Further Information

See the official website: Jaguar