This advanced keyword determines the scheme to be used for enhanced MD equilibration. Equilibration is achieved by turning on a weakly coupled thermostat and/or barostat (depending on the setting for MD_ENSEMBLE).The use of this option allows you to speed up equilibration in the way that does not necessarily conform to any ensemble. Available options are:
The time scale of the ionic thermostat is controlled by MD_EQM_ION_T, the cell barostat is controlled by MD_EQM_CELL_T. The weak coupling will be turned off after MD_EQM_T seconds.
MD_EQM_METHOD : BERENDSEN
CASTEP keyword glossary
CASTEP parameters keywords