http://www.sklogwiki.org/SklogWiki/api.php?action=feedcontributions&feedformat=atom&user=124.212.224.239 2026-05-01T02:50:22Z User contributions MediaWiki 1.41.0 http://www.sklogwiki.org/SklogWiki/index.php?title=GROMACS_files_for_the_TIP4P/2005_model&diff=13286 2013-01-16T07:14:20Z

<p>124.212.224.239: Fixed links</p> <hr /> <div>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]:<br /> <br /> *[http://catalan.quim.ucm.es/gromacs/conf.g96 conf.g96] the coordinate file in [[GROMOS | GROMOS-96]] format<br /> *[http://catalan.quim.ucm.es/gromacs/topol.top topol.top] the topology file<br /> *[http://catalan.quim.ucm.es/gromacs/grompp.mdp grompp.mdp] the input file with the following simulation parameters<br /> ** 360 water molecules<br /> ** a [[temperature]] of 298 K <br /> ** a [[pressure]] of 1 bar<br /> ** 8,000,000 [[molecular dynamics]] [[time step]]s<br /> ** Van der Waals: 8.5&amp;Aring; cut-off with long range corrections<br /> ** [[Electrostatics]]: 8.5&amp;Aring; cut-off with [[Ewald sum]] for the long-range corrections<br /> ** [[Nosé-Hoover thermostat]]<br /> ** [[Parrinello-Rahman barostat]]<br /> <br /> [[category: models]]<br /> [[category: water]]</div>

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