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Comparing trunk/samples/builders/runMe (file contents):
Revision 1067 by gezelter, Tue Oct 10 18:34:12 2006 UTC vs.
Revision 1076 by gezelter, Wed Oct 18 19:34:38 2006 UTC

# Line 31 | Line 31
31   # to match the number of lattice sites.
32   #
33   ../../bin/randomBuilder -o random_FCC.md --nx=4 --ny=4 --nz=4 --density=1.0 --molFraction=0.4 --molFraction=0.4 three_component.md
34 + #
35 + # Example 3:
36 + # Builds a spherical nanoparticle (FCC) from the <MetaData> block in gold.md
37 + # using a particle radius of 30 Angstroms, and a lattice constant of 4.09
38 + # angstroms. Places the output (which can be used to start an OOPSE job) in
39 + # gold_sphere.md
40 + #
41 + # Note that builders will rewrite the number of molecules in each component
42 + # to match the number of lattice sites.
43 + #
44 + ../../bin/nanoparticleBuilder -o gold_sphere.md --radius=30.0 --latticeConstant=4.09 gold.md
45 + #
46 + # Example 4:
47 + # Builds a random alloy spherical nanoparticle (FCC) from the <MetaData>
48 + # block in bimetallic.md using a particle radius of 30 Angstroms, a
49 + # lattice constant of 4.09 angstroms, and a mole fraction for the gold of 0.4.
50 + # Places the output (which can be used to start an OOPSE job) in
51 + # Au_Ag_alloy.md
52 + #
53 + # Note that builders will rewrite the number of molecules in each component
54 + # to match the number of lattice sites.
55 + #
56 + ../../bin/nanoparticleBuilder -o Au_Ag_alloy.md --radius=30.0 --latticeConstant=4.09 --molFraction=0.4 bimetallic.md
57 + #
58 + # Example 5:
59 + # Builds a Au(core)-Ag(shell) spherical nanoparticle (FCC) from the <MetaData>
60 + # block in bimetallic.md using a particle radius of 25 Angstroms, a
61 + # lattice constant of 4.09 angstroms, and a core radius for the gold atoms
62 + # of 12.5 angstroms. Places the output (which can be used to start an
63 + # OOPSE job) in Au(core)-Ag(shell).md
64 + #
65 + # Note that builders will rewrite the number of molecules in each component
66 + # to match the number of lattice sites.
67 + #
68 + ../../bin/nanoparticleBuilder -o Au\(core\)-Ag\(shell\).md --radius=30.0 --latticeConstant=4.09 --shellRadius=12.5 bimetallic.md
69 + #
70 + # Example 6:
71 + # Reverses example 5 by building a Ag(core)-Au(shell) spherical nanoparticle.
72 + # Uses the same <MetaData> block from bimetallic.md,
73 + # a particle radius of 25 Angstroms, a lattice constant of 4.09 angstroms,
74 + # and a core radius for the silver atoms of 12.5 angstroms.  
75 + # Places the output (which can be used to start an OOPSE job) in
76 + # Ag(core)-Au(shell).md
77 + #
78 + # Note that the last radius in Example 5 was taken as the particle radius,
79 + # but since the components are reversed in this example, both are specified:
80 + #
81 + #
82 + ../../bin/nanoparticleBuilder -o Ag\(core\)-Au\(shell\).md --radius=30.0 --latticeConstant=4.09 --shellRadius=30.0,12.5 bimetallic.md
83 + #
84 + # Example 7:
85 + # Builds a Au(core)-Ag(shell) spherical nanoparticle (FCC) from the <MetaData>
86 + # block in bimetallic.md using a particle radius of 25 Angstroms, a
87 + # lattice constant of 4.09 angstroms, and a core radius for the gold atoms
88 + # of 12.5 angstroms. Places the output (which can be used to start an
89 + # OOPSE job) in Au(core)-Ag(shell).md
90 + #
91 + # This example also introduces 70% vacancies in a 6 angstrom radial band
92 + # around the bimetallic interface:
93 + #
94 + ../../bin/nanoparticleBuilder -o vacancy_interface.md --radius=20.0 --latticeConstant=4.09 --shellRadius=12.5 --vacancyPercent=70 --vacancyInnerRadius=9.5 --vacancyOuterRadius=15.5 bimetallic.md
95 + #
96 + # Example 8:
97 + # Builds a random alloy spherical nanoparticle with 30% vacancies using the
98 + # <MetaData> block in bimetallic.md, a particle radius of 30 Angstroms, a
99 + # lattice constant of 4.09 angstroms, and a mole fraction for the gold of 0.4.
100 + # Places the output (which can be used to start an OOPSE job) in
101 + # vacancy_alloy.md
102 + #
103 + ../../bin/nanoparticleBuilder -o vacancy_alloy.md --radius=30.0 --latticeConstant=4.09 --molFraction=0.4 --vacancyPercent=80 bimetallic.md

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