Comments on: How to create PyQuante forcefield for MMTK. Part 1. http://www.compchem.kiev.ua/index.php/2006/05/how-to-create-pyquante-forcefield-for-mmtk-part-1/ Computational Chemistry Group site Sat, 03 Jun 2006 14:46:44 +0400 http://wordpress.org/?v=2.8.1 hourly 1 By: Andrey Khavryuchenko http://www.compchem.kiev.ua/index.php/2006/05/how-to-create-pyquante-forcefield-for-mmtk-part-1/comment-page-1/#comment-4 Andrey Khavryuchenko Sat, 03 Jun 2006 14:46:44 +0000 http://www.compchem.kiev.ua/?p=9#comment-4 Noel, certainly I'll take a look on cclib, since we have to parse output of GAMESS and our propriate QCh package. Looks like its mailing list is nil for a moment. Subscribed nevertheless. Noel, certainly I’ll take a look on cclib, since we have to parse output of GAMESS and our propriate QCh package.

Looks like its mailing list is nil for a moment. Subscribed nevertheless.

]]> By: Rick Muller http://www.compchem.kiev.ua/index.php/2006/05/how-to-create-pyquante-forcefield-for-mmtk-part-1/comment-page-1/#comment-3 Rick Muller Tue, 30 May 2006 15:05:47 +0000 http://www.compchem.kiev.ua/?p=9#comment-3 Nice work! One of these days I'll get forces working in PyQuante, and then you can use PyQuante as a force-field. Nice work! One of these days I’ll get forces working in PyQuante, and then you can use PyQuante as a force-field.

]]> By: Noel O'Boyle http://www.compchem.kiev.ua/index.php/2006/05/how-to-create-pyquante-forcefield-for-mmtk-part-1/comment-page-1/#comment-2 Noel O'Boyle Tue, 30 May 2006 09:08:27 +0000 http://www.compchem.kiev.ua/?p=9#comment-2 I like PyQuante too, but if you ever have to use proprietary software that doesn't have a nice API (e.g. everything else), you may be interested in cclib, at http://cclib.sf.net (GPL). (Only available through subversion at the moment, though.) Regards, Noel I like PyQuante too, but if you ever have to use proprietary software that doesn’t have a nice API (e.g. everything else), you may be interested in cclib, at http://cclib.sf.net (GPL).

(Only available through subversion at the moment, though.)

Regards,
Noel

]]>