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. Therefore, this way can not distinguish tacticity of polymer chains. 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. Yours sincerely, Chaofu Wu
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