samples/bond-order/Readme.txt

These are sample files used to test the bond order parameter
code in StaticProps.  Perfect SC, BCC, FCC, HCP, and Icosahedral
clusters have known analytic values for the bond order parameter
and the files in this directory can be used to make sure the
correct values are being computed.  The central atom in each
cluster is a copper atom, so the proper way to run the tests would
be a command like:

  $(OPENMD_HOME)/bin/StaticProps --bo -i bcc.md --rcut=9 --sele1="select Cu"

legend:

  hcp.md = Hexagonal Close Packed structure
  bcc.md = Body Centered Cubic structure
  fcc.md = Face Centered Cubic structure
  sc.md  = Simple Cubic structure
  icosahedron.md  = Icosahedral cluster
  surface_icosahedron.md = Half of a Icosahedral Cluster approximating a nanoparticle surface atom
  tet.md  = Tetrahedral cluster

(Cu atoms are located at (0,0,0), and Au atoms
surround Cu in the clusters.)
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (16 years, 2 months ago) by gezelter
Content type:	text/plain
File size:	896 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	Content
1	These are sample files used to test the bond order parameter
2	code in StaticProps. Perfect SC, BCC, FCC, HCP, and Icosahedral
3	clusters have known analytic values for the bond order parameter
4	and the files in this directory can be used to make sure the
5	correct values are being computed. The central atom in each
6	cluster is a copper atom, so the proper way to run the tests would
7	be a command like:
8
9	$(OPENMD_HOME)/bin/StaticProps --bo -i bcc.md --rcut=9 --sele1="select Cu"
10
11	legend:
12
13	hcp.md = Hexagonal Close Packed structure
14	bcc.md = Body Centered Cubic structure
15	fcc.md = Face Centered Cubic structure
16	sc.md = Simple Cubic structure
17	icosahedron.md = Icosahedral cluster
18	surface_icosahedron.md = Half of a Icosahedral Cluster approximating a nanoparticle surface atom
19	tet.md = Tetrahedral cluster
20
21	(Cu atoms are located at (0,0,0), and Au atoms
22	surround Cu in the clusters.)