GROMACS files for the TIP4P/2005 model: Difference between revisions
Jump to navigation
Jump to search
m (Slight tidy.) |
(Fixed links) |
||
| (One intermediate revision by one other user not shown) | |||
| Line 1: | Line 1: | ||
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:// | 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:// | *[http://catalan.quim.ucm.es/gromacs/conf.g96 conf.g96] the coordinate file in [[GROMOS | GROMOS-96]] format | ||
*[http:// | *[http://catalan.quim.ucm.es/gromacs/topol.top topol.top] the topology file | ||
*[http:// | *[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 | ||
| Line 11: | Line 11: | ||
** [[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]] | ||
Latest revision as of 08:14, 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:
- 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