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3.021J / 1.021J / 10.333J / 18.361J / 22.00J Introduction to Modeling and Simulation Spring 2008

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ITAP IMDCode for nanowire simulations

Uses: EAM force field

Select “Pipelines” IMDElastic, click on “run“

IMDNanowire

upper

lower z

y x

Crystal dimensions [100][010][001] crystal

Restriction of atomic motion

1=free to move

0=fixed

Displacements in particular direction

Every Nd steps

PBCs in x,y,z direction? 1=yes 0=no

Initial temperature:

Basically ~0 K

.xyz file that makes movie when loaded in VMD

Energy, stress tensor, temperature.. vs. simulation steps – very useful for analysis in Excel or Matlab

First line contains description of content

The following sections contain .png files and .gif animations for views in three different angles

VMD output

VMDMovie.xyz file

In VMD: Click on Graphics Representations

Select “VDW” as “Drawing Method” to plot spheres

This makes it look much nicer

Create snapshot files in File Render: or, alternatively simply take screenshots for your writeup