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

Abhishek Acharya aacharya at iitk.ac.in
Thu May 23 13:48:18 CEST 2013

> 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.


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