[gmx-users] rotational barrier

[Bamidele Adisa]

Hi,
I working with phenylacetylene oligomers in which the phenyl rings are 
connected by alkyne linkages.
untitled.bmp
I want to introduce rotation barriers to keep the phenyl rings coplanar.
is it possible to introduce a dihedral around the single bond that connects 
the phenyl ring
to the alkyne carbon? if yes, how can i define it in gromacs?

thanks
dele




______________________
Bamidele Adisa
Dept of Chemical Engineering
Clemson University
Clemson, SC 29634-0909
864-654-0586
______________________
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