[gmx-users] Question about Ryckaert-Bellemans function

Andrea Hombrecher hombr at pharm.uni-duesseldorf.de
Tue Sep 18 19:01:20 CEST 2001

For modelling liquid n-Octanol I started using the new version of the
GROMOS96 force field ffG43a2x with the
new LCH2 and LCH3 united atom types for hydrocarbons along with the
Ryckaert-Bellemans dihedral potential.
With the new parameters I can reproduce the density and the heat of
vaporization very well, but the results for the
structural properties (average transfraction) still remain quite bad.
Now I would like to know, if it is possible to scale or to change the
Ryckaert-Bellemans dihedral potential in
order to improve the average transfraction.

Andrea Hombrecher

Institut fuer pharmazeutische Chemie
Heinrich-Heine-Universitaet Duesseldorf
Universitaetsstrasse 1
40225 Duesseldorf

hombr at pharm.uni-duesseldorf.de

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