[gmx-users] re: RB dihedral potential query in OPLS

alokjain at iitk.ac.in alokjain at iitk.ac.in
Wed Sep 13 20:47:50 CEST 2006

hello chris,
            thnks for your mail.So I just want to summarize our discusion
over the last few mails...please tell me if i am correct.

"When using OPLS-AA force field for simulation in GROMACS,it's correct  to
get a 14 energy term (Scaled) in  addition to the RB potential".

   Ok so if that's the case can you please tell me in which case should i
actually expect exclusion of the 14 interaction term when using RB

Finally can you suggest a good reference on the RB potential.

Thank you again.

Alok Jain

> Those OPLS-AA "Ryckaert Bellemans" terms are intended to work with [ pairs
> ].
> They are not the same as the real RB terms. Here is a good explaination:
> http://www.gromacs.org/pipermail/gmx-users/2004-May/010500.html
> "The original Ryckaert Bellemans
> potential is for carbon tails only (e.g. decane, or lipids). The same
> potential is used in OPLS but with different parameters in which the
> (scaled) pair interaction is part of the parameterization."
> My appologies for leading you astray earlier, I thought you were refering
> to RB
> terms in lipid tails.
> Chris.
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