[gmx-users] cis-trans isomerization in Ryckaert Bellemans dihedrals

[MURAT CETINKAYA]

Hi all,

I am trying to perform FEP on a double ring structure such that I want to see
cis-trans isomerization of the molecule by shifting the reference angle by 180
degrees. How can I apply this shift on RB parameters of my dihedral? I read the
manual, but transformation of parameters into RB form is not clear enough for
me.

thanks in advance.
Murat CETINKAYA, M.Sc.
BioNanoMaterials Group,
Dept. of Engr. Science and Mechanics,
The Pennsylvania State University,
University Park, PA 16802
office: (814) 863 9967
web: www.personal.psu.edu/muc176