Improper dihedrals (section 4.2.11) can be used to retain chirality
within unitied atoms models.
Javier
El 23/05/13 13:48, Abhishek Acharya escribió:
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
--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434
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