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#!/bin/sh |
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# |
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# This is a collection of sample commands that can be used to build |
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# OOPSE 4 start files. In OOPSE 4, the start files have a <MetaData> |
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# block to give information about the kind of simulation being performed. |
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# The start files also contain at least one <Snapshot> block which contains |
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# information about the instantaneous configuration. |
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# |
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# One of the difficult tasks in using any simulation program is figuring |
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# out how to format the start file correctly. OOPSE includes a set of |
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# "builder" programs to make that process a bit less painful. |
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# |
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# Example 1: |
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# Builds an FCC lattice from the <MetaData> block in one_component.md |
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# Uses 5 unit cells in each direction, a density of 1.0 g / cm^3, and |
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# places the output (which can be used to start an OOPSE job) in |
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# FCC.md |
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# |
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# Note that builders will rewrite the number of molecules in each component |
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# to match the number of lattice sites. |
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# |
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../../bin/simpleBuilder -o FCC.md --nx=5 --ny=5 --nz=5 --density=1.0 one_component.md |
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# |
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# Example 2: |
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# Builds an FCC lattice from the <MetaData> block in three_component.md |
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# uses 4 unit cells in each direction, a density of 1.0 g / cm^3, and |
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# molFractions of 0.4, 0.4, and 0.2 for the three components. Places |
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# the output (which can be used to start an OOPSE job) in random_FCC.md |
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# |
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# Note that builders will rewrite the number of molecules in each component |
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# to match the number of lattice sites. |
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# |
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../../bin/randomBuilder -o random_FCC.md --nx=4 --ny=4 --nz=4 --density=1.0 --molFraction=0.4 --molFraction=0.4 three_component.md |
