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 default 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 running on 1 core and 1GB of memory:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G
module load mopac2016
MOPAC2016.exe <data_file>