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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