[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:
I can deduce that 135 is CH3-, 136 is R-CH2-, and 137 is RRCH- by looking at topology files.
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