compute temp/deform/eff command


compute ID group-ID temp/deform/eff
  • ID, group-ID are documented in compute command
  • temp/deform/eff = style name of this compute command


compute myTemp all temp/deform/eff


Define a computation that calculates the temperature of a group of nuclei and electrons in the electron force field model, after subtracting out a streaming velocity induced by the simulation box changing size and/or shape, for example in a non-equilibrium MD (NEMD) simulation. The size/shape change is induced by use of the fix deform command. A compute of this style is created by the fix nvt/sllod/eff command to compute the thermal temperature of atoms for thermostatting purposes. A compute of this style can also be used by any command that computes a temperature, e.g. thermo_modify, fix npt/eff, etc.

The calculation performed by this compute is exactly like that described by the compute temp/deform command, except that the formula for the temperature includes the radial electron velocity contributions, as discussed by the compute temp/eff command. Note that only the translational degrees of freedom for each nuclei or electron are affected by the streaming velocity adjustment. The radial velocity component of the electrons is not affected.

Output info:




