MD_EXTRAP_FIT (.param)

Keyword type

Logical

Description

This keyword controls whether or not best fit extrapolation parameters will be calculated after each molecular dynamics step.

If MD_EXTRAP_FIT = TRUE, best fit extrapolation parameters will be calculated after each molecular dynamics step. Otherwise, fixed extrapolation parameters will be used.

Default

TRUE

Example

MD_EXTRAP_FIT = FALSE
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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