GROMACS files for the TIP4P/2005 model: Difference between revisions

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


[[category: models]]
[[category: models]]
[[category: water]]
[[category: water]]

Latest revision as of 09:14, 16 January 2013

The following are links to the files for the TIP4P/2005 model of water for use in the GROMACS computer simulation package. These files are located on the web pages of the Carlos Vega Statistical Thermodynamics of Molecular Fluids Group:

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