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

[xiaowu759]

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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