[gmx-users] rotational barrier

Bamidele Adisa badisa at CLEMSON.EDU
Thu Sep 16 16:42:04 CEST 2004

>I working with phenylacetylene oligomers in which the phenyl rings are 
>connected by alkyne linkages.
>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?
>Bamidele Adisa
>Dept of Chemical Engineering
>Clemson University
>Clemson, SC 29634-0909

Bamidele Adisa
Dept of Chemical Engineering
Clemson University
Clemson, SC 29634-0909

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