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These are sample files for carrying out isobaric-isothermal (NPT) |
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simulations for non-periodic systems using the Langevin Hull. |
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|
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Input File Composition Bath Properties |
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--------------- ------------------ --------------------------- |
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SPC/E Water clusters: |
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spce_1atm.md 1372 SPC/E cluster 1 atm, 300 K, 0.0089 Poise |
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spce_100atm.md 1372 SPC/E cluster 100 atm, 300 K, 0.0089 Poise |
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|
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Gold nanospheres: |
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Au_300K.md 20 A radius (1985 Au) 4 GPa, 300K, 0.0089 Poise |
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Au_lowvisc.md 40 A radius (15707 Au) 4 GPa, 400K, 0.0089 Poise |
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Au_highvisc.md 40 A radius (15707 Au) 4 GPa, 400K, 0.07288 Poise |
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|
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18 Angstrom gold nanospheres in SPC/E Water: |
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spce_Au_1atm.md 1433 Au + 5000 SPC/E 1 atm, 300K, 0.0089 Poise |
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spce_Au_100atm.md 1433 Au + 5000 SPC/E 100 atm, 300K, 0.0089 Poise |
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In general, to use the LangevinHull integrator, you'll want include |
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these lines in your .md file: |
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|
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ensemble = "LangevinHull"; |
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targetTemp = 300; |
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targetPressure = 100; |
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viscosity = 0.0089; |
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usePeriodicBoundaryConditions = "false"; |
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|
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The bath is characterized by a pressure, temperature, and viscosity, |
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so these keywords are required, but the values depend on what you are |
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trying to simulate. |
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|
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Note that the time required for thermal equilibration depends on |
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exposed surface area and bath viscosity. |
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