GFWNPTLangevin #

GFWNPTLangevin integrator performs constant temperature and constant pressure simulation according to Langevin equation.

This method is introduced in the following paper.

• Xingyu Gao, Jun Fang, and Han Wang. J. Chem. Phys. (2016) 144, 124113

Example #

[simulator]
# ...
integrator.type = "GFWNPTLangevin"
integrator.chi  = 0.0
integrator.cell_mass  = [1e3, 1e3, 1e3]
integrator.cell_gamma = [0.1, 0.1, 0.1]
integrator.gammas = [
    {index = 0, gamma = 0.1},
    {index = 1, gamma = 0.1},
    # ...
]

Input reference #

Some of the other parameters, such as delta_t, are defined in [simulator] table.

• type: String
  • Name of the integrator. Here, it is "GFWNPTLangevin".
• chi: Floating
  • \( chi \) value introduced in the paper.
• cell_mass: Array of Floating numbers
  • virtual mass of the box in each direction.
• cell_gamma: Array of Floating numbers
  • friction coefficient of the cell.
• gammas: Array of Tables
  • \(\gamma_i\) of the particles.
• remove: Table (Optional)
  • translation and rotation: Boolean
    • If true, it removes the total translation and rotation. Otherwise, it does nothing.
  • rescale: Boolean
    • If true, it rescales all the velocities to make kinetic energy constant.
  • By default, all the fields becomes false.