BAROSTAT

Parameters of barostat. [Edit on GitHub]

Mentions: ⭐Molecular Dynamics

Subsections

• MASS
• PRINT
• THERMOSTAT
• VELOCITY

Keywords

• PRESSURE

• TEMPERATURE

• TEMP_TOL

• TIMECON

• VIRIAL

Keyword descriptions

PRESSURE

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

Description: Initial pressure [Edit on GitHub]

Mentions: ⭐Molecular Dynamics

TEMPERATURE

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

Description: Barostat initial temperature. If not set, the ensemble temperature is used instead. [Edit on GitHub]

TEMP_TOL

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

Description: Maximum oscillation of the Barostat temperature imposed by rescaling. [Edit on GitHub]

TIMECON

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

Description: Barostat time constant [Edit on GitHub]

Mentions: ⭐Molecular Dynamics

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 [Edit on GitHub]

Valid values:

• XYZ

• X

• Y

• Z

• XY

• XZ

• YZ

Mentions: ⭐Molecular Dynamics