Thanks Justin. Could you/someone please forward the file? I don't have it. Austin-
--- On Tue, 4/5/11, Justin A. Lemkul <jalem...@vt.edu> wrote: > From: Justin A. Lemkul <jalem...@vt.edu> > Subject: Re: [gmx-users] OPLS-AA atom types > To: "Discussion list for GROMACS users" <gmx-users@gromacs.org> > Date: Tuesday, April 5, 2011, 5:19 AM > > > Austin B. Yongye wrote: > > Hello GROMACS USERS, > > Does any one have a document/manual/link that > describes the name-number atom type mappings employed in > opls-aa? > > > > The correspondence between the atom types and bonded types > is all contained in ffnonbonded.itp. > > -Justin > > > I would like to build some molecules and specify their > parameters, but I see different of numbers for the same atom > type name, e.g: > > > > TYPE NAME > > 135 CT > > 136 CT > > 137 CT > > 157 CT > > > > I can deduce that 135 is CH3-, 136 is R-CH2-, and 137 > is RRCH- by looking at topology files. > > Thanks, > > Austin- > > -- ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists > -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
