GROMACS files for the TIP4P/2005 model

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