GROMACS files for the TIP4P/2005 model: Difference between revisions
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m (Added simulation details.) |
m (Changed Spanish full-stops for English commas.) |
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** a [[temperature]] of 298 K | ** a [[temperature]] of 298 K | ||
** a [[pressure]] of 1 bar | ** a [[pressure]] of 1 bar | ||
** 8 | ** 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 | ||
Revision as of 17:28, 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