BAROSTAT

Parameters of barostat. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

PRESSURE

Type: real
Default: 0.00000000E+000 [bar]
Usage: PRESSURE real

Description: Initial pressure

Mentions: ⭐Molecular Dynamics

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TEMPERATURE

Type: real
Default: [K]
Usage: TEMPERATURE real

Description: Barostat initial temperature. If not set, the ensemble temperature is used instead.

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TEMP_TOL

Type: real
Default: 0.00000000E+000 [K]
Usage: TEMP_TOL real

Description: Maximum oscillation of the Barostat temperature imposed by rescaling.

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TIMECON

Type: real
Default: 1.00000000E+003 [fs]
Usage: TIMECON real

Description: Barostat time constant

Mentions: ⭐Molecular Dynamics

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VIRIAL

Type: enum
Default: XYZ
Usage: VIRIAL (XYZ | X | Y | Z | XY| XZ | YZ)

Description: For NPT_F only: allows the screening of one or more components of the virial in order to relax the cell only along specific cartesian axis

Valid values:

  • XYZ

  • X

  • Y

  • Z

  • XY

  • XZ

  • YZ

Mentions: ⭐Molecular Dynamics

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