[gmx-users] How to Set Boundary in Gromacs

ANAND AMITKUMAR DHARIA adharia at berkeley.edu
Thu Mar 10 21:17:39 CET 2016


I want to create many nanotubes periodically by extending one hexagonal
tube in three dimensions. I am wondering if it is possible, or necessary,
to set boundaries in Gromacs. In NAMD we can input the boundary for
periodicity as a .bound file and set the periodicity to xyz using the bound
file. In Gromacs does such a thing exist, or does setting pbc to xyz
automatically do this?

(Sorry in advance if this is hard to interpret what I am saying.)


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