ADIABATIC_DYNAMICS

References: VandeVondele2002

Parameters used in canonical adiabatic free energy sampling (CAFES). [Edit on GitHub]

Subsections

• THERMOSTAT_FAST
• THERMOSTAT_SLOW

Keywords

• N_RESP_FAST

• TEMP_FAST

• TEMP_SLOW

• TEMP_TOL_FAST

• TEMP_TOL_SLOW

Keyword descriptions

N_RESP_FAST

Type: integer
Default: 1

Description: number of respa steps for fast degrees of freedom [Edit on GitHub]

TEMP_FAST

Type: real
Default: 0.00000000E+000 [K]
Usage: temp_fast 5.0

Description: Temperature in K used to control the fast degrees of freedom [Edit on GitHub]

TEMP_SLOW

Type: real
Default: 0.00000000E+000 [K]
Usage: temp_slow 5.0

Description: Temperature in K used to control the slow degrees of freedom [Edit on GitHub]

TEMP_TOL_FAST

Type: real
Default: 0.00000000E+000 [K]
Usage: temp_tol_fast 0.0

Description: Maximum accepted temperature deviation from the expected value, for the fast motion. If 0, no rescaling is performed [Edit on GitHub]

TEMP_TOL_SLOW

Type: real
Default: 0.00000000E+000 [K]
Usage: temp_tol_slow 0.0

Description: Maximum accepted temperature deviation from the expected value, for the slow motion. If 0, no rescaling is performed [Edit on GitHub]