GAFF is the Generalized Amber Force Field, and contains AMBER force field parameters for a lot of small molecules. The AMBER force field itself has been ported to GROMACS by the Pande group, but the last time I checked they had no plans to port GAFF.
However, I do currently use GAFF with GROMACS by setting up small molecules using the antechamber package (which is distributed with AMBER, or can be downloaded directly from the Antechamber web page). Then, we have a conversion script we've written together with the Pande group which can turn AMBER topology and coordinate files in to GROMACS topology and coordinate files. So my approach is to run small molecules through ANTECHAMBER to get GAFF parameters and then convert their topologies to GROMACS. We'll probably be making the conversion script available on the web (at the AMBER port website) in the near future (at which point I'd send an e-mail to this list) but in the meantime you can get a copy by e-mailing me directly. It is a "use-at-your-own-risk" script, in that we don't guarantee it works properly. However, it works fine for us. Incidentally, if you use antechamber, you need at least version 1.2.4, if I remember correctly. Previous versions (such as that distributed with AMBER 8) omit some improper torsions. Hope this helps. David Mobley Dill group UCSF On 3/14/06, David van der Spoel <[EMAIL PROTECTED]> wrote: > 日産化学 石川誠 wrote: > > Hi all, > > > > I'm searching forecefield for a small molecule. > > Dose anyone know how to get GAFF for GROMACS? > > > more info please > > > Thank you for your time. > > > > MAKOTO ISHIKAWA > > > > > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > David. > ________________________________________________________________________ > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, > Dept. of Cell and Molecular Biology, Uppsala University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: 46 18 471 4205 fax: 46 18 511 755 > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
