On 5/04/2011 11:03 PM, Austin B. Yongye wrote:
Thanks Justin.
Could you/someone please forward the file? I don't have it.
Austin-
Announcing your GROMACS version is an excellent idea. See
http://www.gromacs.org/Support for good suggestions when asking for free
help.
Because you haven't, we have to suppose that either your installation is
broken, you're not looking at it properly, or you're using a version
before 4.0 that has the information in a file with a different name.
Mark
--- 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
========================================
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