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| The following are links to the files for the [[TIP4P/2005]] model of [[water]] for use in the [[GROMACS]] computer [[Materials modelling and computer simulation codes |simulation package]]. These files are located on the web pages of the [http://catalan.quim.ucm.es/ Carlos Vega Statistical Thermodynamics of Molecular Fluids Group]:
| | [http://emoles.quim.ucm.es/gromacs/topol.top Topology file] for the [[TIP4P/2005]] model of [[water]] for use in the [[GROMACS]] computer simulation package. |
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| *[http://catalan.quim.ucm.es/gromacs/conf.g96 conf.g96] the coordinate file in [[GROMOS | GROMOS-96]] format
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| *[http://catalan.quim.ucm.es/gromacs/topol.top topol.top] the topology file
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| *[http://catalan.quim.ucm.es/gromacs/grompp.mdp grompp.mdp] the input file with the following simulation parameters
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| ** 360 water molecules
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| ** a [[temperature]] of 298 K
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| ** a [[pressure]] of 1 bar
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| ** 8,000,000 [[molecular dynamics]] [[time step]]s
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| ** Van der Waals: 8.5Å cut-off with long range corrections
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| ** [[Electrostatics]]: 8.5Å cut-off with [[Ewald sum]] for the long-range corrections
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| ** [[Nosé-Hoover thermostat]]
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| ** [[Parrinello-Rahman barostat]]
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| [[category: models]] | | [[category: models]] |
| [[category: water]] | | [[category: water]] |