[gmx-users] How to restrain dihedral angles to reserve the tacticity?

Wu Chaofu xiaowu759 at gmail.com
Thu May 23 09:17:06 CEST 2013

Dear gmxers,
I try to reserve the tacticity of polymer chains during the MD simulations.
By searching this mail-list, I find that to restrain dihedral angles
provides a way to realize it. However, what dihedral angles should I
restrain? For example, a polymer has a monomer with a chiral carbon C1 and
a non-chiral carbon C2 on the main chain, and two different side groups
(i.e. R1 and R2) are attached to C1. Could you give me some hints, please?
Thanks a lot for any reply to this letter.
Yours sincerely,
Chaofu Wu

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