GROMACS files for the TIP4P/2005f model

The following are links to the files for the TIP4P/2005f 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:

• TIP4P2005f-N500.gro the coordinate file in GROMOS format
• TIP4P2005f-N500.top the topology file
• TIP4P2005f-N500.mdp the input file having the following simulation parameters:
  • 500 water molecules
  • a temperature of 298 K
  • a pressure of 1 bar
  • 10,000,000 molecular dynamics time steps
  • Van der Waals: 8.0Å cut-off with long range corrections
  • Electrostatics: 8.0Å cut-off with Ewald sum for the long-range corrections
  • Velocity-rescale thermostat
  • Parrinello-Rahman barostat