[gmx-users] dihedral angles in CNT

Zuzana Benkova Zuzana.Benkova at savba.sk
Mon Jul 10 10:48:32 CEST 2017

Dear GROMACS users,

I have used the x2top to generate a topology file for the zig-zag carbon nanotube (6,0). The pbc were applied. I noticed that the number of generated dihedral angles is just a quarter of the total number of the dihedral angles in the CNT. Actually, there are four dihedrals around each bond in CNT but only one is always considered. I just want to be sure if such a reduction is correct. On my opinion this reduction does not affect the definition of the conformation of the CNT since the remaining 3/4 of dihedrals are redundant but is it correct from the viewpoint of dynamics of the system? 
I would appreciate any answer.




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