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I Boundary Regions in LAMMPS MD Simulation

  1. Mar 14, 2017 #1

    I'm working on a project using LAMMPS. I am very new to the software and find the documentation doesn't always answer the fundamental questions I have. I noted previous LAMMPS queries were posted on this forum, although I am from a mechanical/materials engineering background.

    I am trying to build a substrate with three regions: one under NVE dynamics, an additional region acting as a thermostatic boundary (NVT dynamics) and a final fixed region (effectively the same idea as Goel et al. and Wang et al.).

    My simulation is working well when the substrate is one region, all NVE; however, I am running into errors---possibly due to a misunderstanding of the syntax---when I try to add in these boundaries.

    Any help on how to define these regions would be greatly appreciated.
  2. jcsd
  3. Mar 19, 2017 #2
    Thanks for the thread! This is an automated courtesy bump. Sorry you aren't generating responses at the moment. Do you have any further information, come to any new conclusions or is it possible to reword the post? The more details the better.
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