MOPAC

Version System A System B System C
MOPAC 2016(default) AU AU

Key: AU = Available for academic users only, ― = Not available for use.

This software can be started up to two at the same time by one person.

Modules software package dynamically adjusts the environment settings for using applications, by using the module command. It also makes changing the environment settings easy when switching between different versions of applications. For details, see Modules.

Version Module File
2016(default) mopac/2016

You can see the list of module files available by using the module avail command.

MOPAC’s fast calculation routine based on the MOZYME method and auto-recognition capability of amino-acid sequences enable MOPAC to calculate molecular orbitals of high molecules consisting of over 10,000 atomic elements.

MOPAC2016 supports physical properties prediction and reaction analysis towards various molecular systems, and additionally supports periodic system such as a chain macromolecule(one-dimension), a surface(two dimensions), and a crystal(three dimensions). It allows users to predict a crystal structure of molecular crystal, ionic crystal, and inorganic oxide.

  • Electronics
  • Chemistry and petrochemistry
  • Food and medicine, etc.

Set up the environment by using the module command. (The module file you want is loaded.)

$ module load mopac

$ tssrun MOPAC2016.exe input_file

$ tssrun MOPAC2016.exe  water.dat

For details of tssrun , see Interactive Processing.

$ submopac2016 queue_name input_file

$ submopac2016 eb water.dat

When using a queue of group course, you need to change the effective group before executing the submopac command. To change the effective group, use the newgrp command.

$ id
uid=12345(w12345) gid=12345(w12345) your_group=12345(w12345),19999(gr19999)
$ newgrp gr19999
$ id
uid=12345(w12345) gid=19999(gr19999) your_group=12345(w12345),19999(gr19999)

No documents

MOPAC Manual

MOPAC2016 (openMOPAC)

We periodically offer programming seminars, and distribute the handouts.


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