[gmx-users] Determining types for GROMOS96 force field

[Omololu Akin-Ojo]

Thanks a lot, Justin. This was what I needed -- the *.atp file.

Grazie.

o.




________________________________
From: Justin A. Lemkul <jalemkul at vt.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Wed, November 4, 2009 4:32:40 PM
Subject: Re: [gmx-users] Determining types for GROMOS96 force field



Omololu Akin-Ojo wrote:
> Hi,
> 
> With the GROMOS96 force field, how do I know what atom types I need to include in my input
> files [e.g., for Carbon(sp3) interacting with another Carbon(sp2), which of the parameters for Carbon should I use?]. Is there some quickly accessible article/document containing this information?
> 

All atom types are available to you when you #include the appropriate force field.  See the .atp file for atom types.  The only other listing of the atom types and parameters will be the primary literature for the force field you're trying to use.

-Justin

> Thanks in advance for any information.
> 
> o.
> 
> 
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-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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