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mobcalPARSER

is intended to provide an easy to use Windows/Linux portable interface between ab initio program output (support for Gaussian 94/98/03/09, Orca 2.7/2.8, Jaguar and NWchem) and Prof. M.F. Jarrold's MOBCAL program. Additionally, different molecular structure file formats are supported (.mol, .xyz, *.pdb), such that force field and molecular dynamics data can also be used (e.g. Tinker). The user can choose whether or not he/she wishes the program to act interactively (see full release notes).

Configuration

MOBCAL is available from Prof. M. F. Jarrold's webpage, the source is NOT provided here.

http://www.indiana.edu/~nano/software.html

When you're working under Win32 you can use Force 2.0.9 to compile mobcal.exe from mobcal.f. Alternatively you can use gfortran from the MinGW package. Under Linux you can use gfortran, set the legacy flag (-std=legacy) to compile fortran77 code and make the compiled file executable (chmod +x ...). g77 can also be used.

Once you have compiled a working MOBCAL executable, simply place mobcalPARSER.pl in the same directory. Under Win32 you need to install a PERL runtime environment. You will not need any additional PERL packages to run mobcalPARSER with basic functionality. ActivePERL was used to develop the program, but StrawberryPERL works as well.

mobcalPARSER is preconfigured for Win32 environment, under Linux you need to start mobcalPARSER.pl once to generate a fresh config.cfg. In the new config.cfg, replace the line that reads "mobcal.exe" (found in line 7/8) by something like "mobcal", where mobcal is the filename of the compiled mobcal.f (no quotation marks!). Most Linux distributions already contain PERL, but you might want to change the first line in mobcalPARSER.pl from: #usr/bin/perl to #"YOUR_PERL_PATH". Under Linux you might want to enable colored ANSI screen output, go to config.cfg and change the default value "NO" in line 5/8 to "yes". You'll get a better readable screen output.

Full release notes & testing

Please type mobcalPARSER.pl h to view the release notes and additional features. You might want to consider downloading avogadro at

Load C60 fullerene geometry from fragments, save it as xyz, mol or pdb file and place in the same directory as mobcalPARSER.pl and MOBCAL executable. Run the script and wait until MOBCAL is finished.

License & Citation

As is customary, this program is licensed under the terms of the Artistic License.

The Artistic License does not require you to cite this software, i.e. this interface is not citeware, but all programs that are interfaced are. Relevant citations are found in the log file (v0.0.8).

  • Windows (v0.0.8): c switch opens a set of relevant links in the browser.

lycæum@web.de, 8-4-2013