I'm glad to be of help; yes, I would like to beta test topolbuild 1.3. Thank you.
On Thu, Aug 13, 2009 at 7:42 AM, Bruce D. Ray <bruced...@yahoo.com> wrote: > On Wednesday, August 12, 2009 at 8:47:33 PM, Nancy <nancy5vi...@gmail.com> > wrote: > > > In an earlier message, it was stated that topolbuild generated topologies > with Gromos 53a6 > > and OPLS-AA force fields. I am using topolbuild (version 1.2.2), and the > only files in the > > "dat/gromacs" directory are for the force fields: 43a1, 43a2, 43b1, 45a3, > 53a5, and 53a6. > > How is the OPLS-AA force field used? > > First, I need to thank you in particular. First, while testing your > molecules, I discovered a > case in the as yet unreleased topolbuild 1.3 in which my dihedral selection > method failed > to select the dihedral choice with the maximum number of heavy atoms with > OPLS-AA as > the force field. Second, also because of this, I discovered what one > downloads as a "Sybyl > 2" structure from one source of small molecule structures and how to edit > it so that it meets > the syntax standards for a true mol2 file. Thank you very much for this > assistance. > > In the earlier message, I stated that topolbuild 1.2.1 ( and 1.2.2) > generates topologies for > amber, gaff, glycam, 43a1, 43a2, 43b1, 45a3, 53a5, and 53a6. I stated that > the as yet > unreleased topolbuild 1.3 will include OPLS-AA. The version of topolbuild > you have, > is 1.2.2. Would you like to beta test topolbuild 1.3? > > > Sincerely, > > -- > Bruce D. Ray, Ph.D. > Associate Scientist > IUPUI > Physics Dept. > 402 N. Blackford St. > Indianapolis, IN 46202-3273 > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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