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MOPAC2016

MOPAC is a general-purpose semi-empirical molecular orbital package for the study of solid state and molecular structures and reactions.

MOPAC2016 is available as a module on Apocrita.

Usage

To run the latest installed version of MOPAC2016, simply load the mopac2016 module:

$ module load mopac2016

MOPAC2016.exe <data_file>

Valid data files typically end in .mop, .dat, or .arc

Example Job

Serial job

Here is an example job for MOPAC2016 using 1 core with 1G memory.

#!/bin/sh
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_vmem=1G
#$ -l h_rt=1:0:0

module load mopac2016

MOPAC2016.exe <data_file>

References