PIGLET

References: Ceriotti2012

Controls the PI Generalized Langevin Equation thermostat. Needs the exact harmonic integrator [Edit on GitHub]

Subsections

• EXTRA_DOF
• RNG_INIT

Keywords

• MATRICES_FILE_NAME

• NEXTRA_DOF

• SMATRIX_INIT

• THERMOSTAT_ENERGY

Keyword descriptions

MATRICES_FILE_NAME

Type: string
Default: PIGLET.MAT

Description: Filename containig the raw matrices from https://gle4md.org/index.html?page=matrix.

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NEXTRA_DOF

Type: integer
Default: 8

Description: Number of extra degrees of freedom to ensure markovian dynamics

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SMATRIX_INIT

Type: enum
Default: CHOLESKY
Usage: SMATRIX_INIT (CHOLESKY|DIAGONAL)

Description: Select algorithm to initialize piglet S-matrices

Valid values:

• CHOLESKY

• DIAGONAL

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THERMOSTAT_ENERGY

Type: real
Default: 0.00000000E+000
Usage: THERMOSTAT_ENERGY {real}

Description: Thermostat energy for conserved quantity. Only useful in restart files.

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