Mopac
Mopac is a free software for semiempirical calculations.
The home page is http://openmopac.net/
The program can be downloaded from that page.
A manual is available in http://openmopac.net/manual/index.html.
The current version is Mopac-2012.
The program is installed in
/temp4/bio/MOPAC/Mopac-2012
/lunarc/nobackup/projects/bio/MOPAC/Mopac-2012
To run it, you must set
export MOPAC_LICENSE=/temp4/bio/MOPAC/Mopac-2012
or
export MOPAC_LICENSE=/lunarc/nobackup/projects/bio/MOPAC/Mopac-2012
The executable file is linked to mopac
However, there is also a mopac in Amber, so check which one is
really
used.
Mopac requires that the program is updated every year. When the
program refuses to run,
download a new version from
http://openmopac.net/Download_MOPAC_Executable_Step2.html
(no password or anything else required)
unzip the file and copy MOPAC2012.exe to the old position of that
file.
27/2-15: got
mopac: error while loading shared libraries: libiomp5.so: cannot
open shared object file: No such file or directory
Copy this file (libiomp5.so) from the new installation and put it
together with MOPAC2012.exe.
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/temp4/bio/MOPAC/Mopac-2012/
For alarik, the CentOS 6 version had to be used, but not LD_LIBRARY
had to be executed.
Input files must end with .mop.
You run the software with
mopac test
using test.mop as the input file and giving the output file
test.out.
Input file
Keywords
Title1
Title2
Coordinates (one per atom)
Blank line
Extra lines
Comment lines start with a *
The simplest way to specify the geometry is by Cartesian coordinates
O 0.00 0 0.00 0 0.00 0
C 1.21 1 0.00 0 0.00 0
H 1.79 1 0.93 1 0.00 0
H 1.79 1 -0.93 1 0.00 1
The extra 0/1 specifies whether the coordinate should be
optimised
or
not
You can turn off geometry optimisation also by the keyword 1SCF