[gmx-users] OPLS-AA parameters for carbohydrates

Erik Lindahl lindahl at stanford.edu
Tue Jul 2 18:09:38 CEST 2002

Lieven Buts wrote:
>   I have just been reading the article "OPLS All-Atom
> Force Field for Carbohydrates" by Wolfgang Damm, Antonio
> Frontera, Julian Tirado-Rives and William L. Jorgensen 
> (J. Comp. Chem. 18(16); 1955-1970) from 1997. It describes
> the derivation of parameters for carbohydrates and lists
> the following data:
>   - Lennard-Jones (epsilon/sigma) parameters
>   - bond stretching parameters
>   - angle bending parameters
>   - torsional parameters
> in terms of the AMBER atom types CT, OS, OH, CO and HO.
>   Could this information be used with the OPLS-AA force
> field in Gromacs? If so, what needs to be done?

The Lennard-Jones parameters for aliphatic carbons in OPLS were
updated 1999, so I'd guess the information in the OPLS-AA/L forcefield
is either newer or identical with those in the article above.



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