> Dear Acharya, > Thank you very much for this quick reply. According to your suggestion, I > measure the main chain dihedral angles, only to find that same values are > obtained for both isotactic and syndiotactic ones. That is obvious i think for a correct tacticity polymeric chain. > Therefore, this way can > not distinguish tacticity of polymer chains. I don't understand what is the need as the atomic positions should be the enough to distinguish tacticity. > For a good initial > configuration (with a correct tacticity), due to higher energy barrier, > the > tacticity of polymer can be naturally reserved using the improper > dihedrals > or restrained dihedrals as you suggest during the MD simulation. However, > for a bad initial configuration (with an incorrect tacticity), your way > seems not to be able yield the desirable results. Could you provide > further > help, please? Thanks a lot. The suggestion was assuming a good initial configuration. However, i do not have sufficient expertise to further comment on this.
Cheers Abhishek -- 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
