[gmx-users] rotational barrier
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?
>Dept of Chemical Engineering
>Clemson, SC 29634-0909
Dept of Chemical Engineering
Clemson, SC 29634-0909
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