ensemble (thermal transport)

The ensemble keyword is used to set up an integration method (an integrator). The integrators described on this page provide methods for studying thermal transport via classical MD simulations. Background information pertaining to the methods referred to on this page can be found here.

Syntax

heat_nhc

If the first parameter is heat_nhc, it means heating a source region and simultaneously cooling a sink region using local Nose-Hoover chain thermostats. The full command is:

ensemble heat_nhc <T> <T_coup> <delta_T> <label_source> <label_sink>

The target temperatures in the source region with label <label_source> and the sink region with label <label_sink> are <T>+ and <T>-, respectively. Therefore, the temperature difference between the two regions is two times <delta_T>. In the command above, the parameter <T_coup> has the same meaning as in the case of nvt_nhc. Both <label_source> and <label_sink> refer to the 0-th grouping method.

heat_bdp

If the first parameter is heat_bdp, it is similar to the case of heat_nhc, but using the Bussi-Donadio-Parrinello method.

heat_lan

If the first parameter is heat_lan, it is similar to the case of heat_nhc, but using the Langevin method.