Re: Creating an infinite graphene sheet

From: Giacomo Fiorin (
Date: Sat May 12 2018 - 13:19:11 CDT

Hi, you could try using TopoTools to add bonds between atoms at the edges
of the sheet. You could select them automatically, or using spatial
criteria. To find the nearest neighbor of each edge atom, a selection
based on "pbwithin" should help.


On Sat, May 12, 2018 at 11:34 AM, jashnvareh 1395 <>

> Dear all,
> I want to run the simulation of an infinite graphene sheet solvated in
> water.
> I don't know how to create an infinite sheet with it's periodic images.
> Should I add bonds between graphene and it's periodic images or is not
> needed?
> I searched within the forum but couldn't find a clear answer.
> Would be so much thankful to help me..
> All the Best,
> Zeynab

Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:19:54 CST