Gromacs

Pressure

    Table of contents
    1. 1. Fluctuation

    The pressure in molecular dynamics can be computed from the kinetic energy and the virial.

    Fluctuation

    Whether or not pressure coupling is used within a simulation, the pressure value for the simulation box will oscillate significantly. Instantaneous pressure is meaningless, and not well-defined. Over a picosecond time scale it usually will not be a good indicator of the true pressure. This variation is entirely normal due to the fact that pressure is a macroscopic property and can only be measured properly as time average, while it is being measured and/or adjusted with pressure coupling on the microscopic scale. How much it varies and the speed at which it does depends on the number of atoms in the system, the type of pressure coupling used and the value of the coupling constants. Fluctuations of the order of hundreds of bar are typical. For a box of 216 waters, fluctuations of 500-600 bar are standard. Since the fluctuations go down with the square root of the number of particles, a system of 21600 water molecules (100 times larger) will still have pressure fluctuations of 50-60 bar.

    Page last modified 01:51, 27 Sep 2011 by mabraham