Dear devs, my group have worked on implementing a better representation of the GAFF atomtypes, as well as our own set of atomtypes for the upcoming Alexandria force field. We updated the gaff.prm file and added a new .prm file and forcefieldalexandria.cpp/h files. The code is available from https://github.com/dspoel/openbabel
Is there any interest to include any of this into the main openbabel repository? I would then port my changes to the latest openbabel and submit a pull-request. Cheers, -- David van der Spoel, Ph.D., Professor of Computational Molecular Biophysics Uppsala University. http://virtualchemistry.org När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
