ensemble

Syntax

ensemble nvt_bdp <T_start> <T_end> <T_coup>

Only nvt_bdp with a fixed simulation box is supported. It uses the stochastic velocity-rescaling thermostat of Bussi, Donadio, and Parrinello [Bussi2007b]. Temperatures are in K and must be positive. T_coup is the thermostat relaxation time divided by the time step and must be at least 1.

  • REMD: the temperatures must match the ladder endpoints; they do not define a heating ramp.

  • PRD: both temperatures must be equal.

Example

For REMD between 300 and 450 K:

ensemble nvt_bdp 300 450 100

Caveats

The thermostat uses 3N degrees of freedom for REMD and 3N-3 for PRD. PRD removes center-of-mass motion and requires at least two atoms.