[gmx-users] OPLS-AA atom types

Austin B. Yongye ybausty at yahoo.com
Tue Apr 5 14:17:56 CEST 2011


Hello GROMACS USERS,
Does any one have a document/manual/link that describes the name-number atom type mappings employed in opls-aa?

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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