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 simulation package located on the web pages of the [http://emoles.quim.ucm.es/ Carlos Vega Statistical Thermodynamics of Molecular Fluids Group]: | ||
*[http://emoles.quim.ucm.es/gromacs/conf.g96 conf.g96] | *[http://emoles.quim.ucm.es/gromacs/conf.g96 conf.g96] the coordinate file in [[GROMOS | GROMOS-96]] format | ||
*[http://emoles.quim.ucm.es/gromacs/ | *[http://emoles.quim.ucm.es/gromacs/topol.top topol.top] the topology file | ||
*[http://emoles.quim.ucm.es/gromacs/ | *[http://emoles.quim.ucm.es/gromacs/grompp.mdp grompp.mdp] the input file with the following simulation parameters | ||
** 360 water molecules | |||
** a [[temperature]] of 298 K | |||
** a [[pressure]] of 1 bar | |||
** 8.000.000 [[molecular dynamics]] [[time step]]s | |||
** Van der Waals: 8.5Å cut-off with long range corrections | |||
** [[Electrostatics]]: 8.5Å cut-off with [[Ewald sum]] for the long-range corrections | |||
** [[Nosé-Hoover thermostat]] | |||
** [[Parrinello-Raman barostat]] | |||
[[category: models]] | [[category: models]] | ||
[[category: water]] | [[category: water]] | ||
Revision as of 18:27, 18 February 2009
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 Carlos Vega Statistical Thermodynamics of Molecular Fluids Group:
- conf.g96 the coordinate file in GROMOS-96 format
- topol.top the topology file
- grompp.mdp the input file with the following simulation parameters
- 360 water molecules
- a temperature of 298 K
- a pressure of 1 bar
- 8.000.000 molecular dynamics time steps
- Van der Waals: 8.5Å cut-off with long range corrections
- Electrostatics: 8.5Å cut-off with Ewald sum for the long-range corrections
- Nosé-Hoover thermostat
- Parrinello-Raman barostat