[gmx-users] OPLS-AA atom types

[Justin A. Lemkul]

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-

-- 
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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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