[gmx-users] OPLS-AA parameters for carbohydrates

Lieven Buts lieven at ultr.vub.ac.be
Tue Jul 2 14:05:39 CEST 2002

  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?

Lieven Buts
Department of Ultrastructure
Vrije Universiteit Brussel

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