MD_EQM_METHOD (.param)

Keyword type

String

Description

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.

Default

NONE

Example

MD_EQM_METHOD : BERENDSEN
See Also:

MD_EQM_CELL_T
MD_EQM_ION_T
MD_EQM_T
CASTEP keyword glossary
CASTEP parameters keywords

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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