Austin B. Yongye wrote:
Thanks Justin.
Could you/someone please forward the file? I don't have it.
It's part of your Gromacs installation. $GMXLIB/oplsaa.ff/ffnonbonded.itp.
If you don't have it, then Gromacs wasn't properly installed and you won't be
able to use whatever force field for which you're designing your topologies.
-Justin
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
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========================================
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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