[gmx-users] rotational barrier

Mu Yuguang (Dr) YGMu at ntu.edu.sg
Fri Sep 17 02:40:11 CEST 2004

One solution of such problem (similar to my spin labeled molecule) is
that take the center two atoms as dummy atoms, define a long bond
between the two atoms on the rings, Then It is easy to impose a
rotational barrier centered on the long bond.





Dr. Yuguang Mu

School of Biological Sciences

Nanyang Technological University

Singapore 637616

Tel: 0065-63162885


-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Bamidele Adisa
Sent: Thursday, September 16, 2004 10:26 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] rotational barrier


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

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