How to fix (anchor/constraint ) one end of the CNT?

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1

Please keep the list in the loop.

You can create one set of atoms (the entire tube), then
assign subsets of atoms to different groups. E.g. the
set at one end becomes a group, which you apply
fix setforce 0.0 to.

Steve

2

Hi Prakhar, we did this for one of our papers using Lammps. Please see attached.
Jeremy

Jones_JCompTheoNanosci_2011.pdf (5.93 MB)