GROMACS files for the TIP4P/2005 model: Difference between revisions
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** [[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- | ** [[Parrinello-Rahman barostat]] | ||
[[category: models]] | [[category: models]] | ||
[[category: water]] | [[category: water]] | ||
Revision as of 10:31, 17 November 2010
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:
- 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-Rahman barostat