Dear David, Of course we are happy to have an updated forcefield - I’m sure others will use it.
Out of curiosity, does this include the polarizable electrostatics or does it just use whatever partial charges are assigned already? Thanks and best regards, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: https://hutchisonlab.org/ On Jan 15, 2024 at 2:41:00 PM, David van der Spoel < david.vandersp...@icm.uu.se> wrote: > 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 >
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