Hello 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.
Cheers Abhishek > 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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
