MD_BAROSTAT (.param)

Keyword type

String

Description

This keyword determines the barostat method used for molecular dynamics with variable cell volume. Available options are:

• Andersen-Hoover
• Parrinello-Rahman

Default

Andersen-Hoover.

Example

MD_BAROSTAT : Andersen-Hoover

See Also:

CASTEP keyword glossary
CASTEP parameters keywords