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

Abhishek Acharya aacharya at iitk.ac.in
Thu May 23 11:35:18 CEST 2013

I think constraining rotation about all the main chain bonds should be
sufficient to preserve the tacticity. So taking your example, the dihedral
angles could be R1 C1 C2 C1 and C1 C2 C1 R2. Of course  you will have
restrain all similar dihedral angles along the whole length of your
polymer. That should do it.


> 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

More information about the gromacs.org_gmx-users mailing list