[gmx-users] OPLS-AA atom types

[Austin B. Yongye]

Thanks Justin.
Could you/someone please forward the file? I don't have it.
Austin-

--- On Tue, 4/5/11, Justin A. Lemkul <jalemkul at vt.edu> wrote:

> From: Justin A. Lemkul <jalemkul at vt.edu>
> Subject: Re: [gmx-users] OPLS-AA atom types
> To: "Discussion list for GROMACS users" <gmx-users at 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 at 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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>