Ghemical GAMESS Extensions

Description

The Ghemical-GMS project has implemented a set of features/additions to the Ghemical codebase which provide the ability to generate GAMESS input files and submit these files to a graphical GAMESS queue system (GTK-Gamess). These options are available in all of the provided Windows and OSX ports along with the source version of ghemical. For information on the Windows and OSX versions see the appropriate ghemical ports links.


Enabling GAMESS Extensions

*** This information is provided for users who are compiling Ghemical under Linux, have a familiarity with the GNU compilation proceedures and want to enable the GAMESS extensions to Ghemical. ***

Before compiling Ghemical you must compile and install Libghemical. Both are available from the bioinformatics download page. (see links below)

The Ghemical source code (available here) provides a number of options available during source configuration.
--enable-gamess enables the GAMESS specific code; specifically the ability to generate GAMESS input decks.
--enable-shortcuts enables an added toolbar to the Ghemical interface that allows quick access to actions such as; invert selection, lock atom, set distance constraint, add/remove hydrogens, geometry optimization and the GAMESS dialog (when --enable-gamess is also specified).
--enable-openbabel enables the openbabel import/export options.

Downloads/Links

You can obtain the source tgz files for ghemical and libghemical from the bioinformatics download page.

Status

2006-04-25: GAMESS extensions to Ghemical have made it into the Ghemical source tree. They are now available as an option in the Ghemical source. For more information seen the Enabling GAMESS Extensions section.

2005-12-20: Version 1.07 is released. BE AWARE! We have switched version numbers. They will no longer contain the 1.01 from the original release. 1.07 fixes bugs with importing large size GAMESS output files, fixes a few bugs and resolves some legacy compilation issues. (Now GCC i believe).

2005-07-13: Version 1.01.06 fixes some issues with importing gamess log files that are longer. Its a temporary fix that will be resolved completely in the 1.01.07 version. It also extends the energy readings from log files to six decimal places and fixes a formatting error when generating gamess input with frozen atoms.

2005-07-08: Version 1.01.05 is released. This version is a summer worth of improvements: Constraining bond-lengths along with freezing atoms is available. This translates to the GAMESS output that is generated. New Toolbar icons were added to update some redundant tasks such as importing files, adding/removing hydrogens, geometric optimization and GAMESS file generation. There is also a new package available in the Mac section.

2004-09-09: Version 1.01.04 Modifies the menu labels and improves the loading of Gamess output files. (Still in Testing)

2004-08-22: Version 1.01.03 Updates some path issues when using ghemical-gms name. Needed this to keep our modified version independant of the normal ghemical releases until it can be merged. Thanks to Brian Duke for testing and response.

2004-07-28: Initial Release 1.01.01.


Documentation

A Ghemical-GMS tutorial can be found here


Download

ghemical-gms-1.07.tar.gz - Ghemical-GMS Version 1.07 Source

ghemical-gms-1.01.06.tgz - Ghemical-GMS Version 1.01.06 Source

ghemical-gms-1.01.05.tgz - Ghemical-GMS Version 1.01.05 Source

A windows version of ghemical-gms is provided as a cygwin archive here.

The Mac OSX version of ghemical-gms can be installed using fink. Instructions and required files can be found here.


Known Issues

Submitting to GTK-Gamess doesn't currently forgive spaces in the path name. It will be updated in the next version, however, for now save your gamess input file and open the file from GTK-Gamess.