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|
# to match the number of lattice sites. |
| 135 |
|
# |
| 136 |
|
${OPENMD_HOME}/bin/nanorod_pentBuilder -o gold_pentrod.md --radius=15.0 --length=64.0 --latticeConstant=4.08 gold.md |
| 137 |
+ |
# |
| 138 |
+ |
#Example 11: |
| 139 |
+ |
# Builds a Mackay icosahedral nanoparticle from the <MetaData> block in gold.md |
| 140 |
+ |
# using a 8 shells, and a lattice constant of 4.08 angstroms. |
| 141 |
+ |
# Places the output (which can be used to start an OpenMD job) in |
| 142 |
+ |
# gold_ico.md |
| 143 |
+ |
# |
| 144 |
+ |
# Note that builders will rewrite the number of molecules in each component |
| 145 |
+ |
# to match the number of lattice sites. |
| 146 |
+ |
# |
| 147 |
+ |
${OPENMD_HOME}/bin/icosahedralBuilder -o gold_ico.md --shells=8 --latticeConstant=4.08 gold.md |
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+ |
${OPENMD_HOME}/bin/thermalizer -o gold_ico_300K.md -t 300 gold_ico.md |