MC
This section sets parameters to set up a MonteCarlo calculation. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
BOX2_FILE_NAME
Type: string
Usage: BOX2_FILE_NAME {filename}
Description: For GEMC, the name of the input file for the other box. [Edit on GitHub]
Mentions: ⭐Monte Carlo
CELL_FILE_NAME
Type: string
Usage: CELL_FILE_NAME {filename}
Description: The file to print current cell length info to. [Edit on GitHub]
COORDINATE_FILE_NAME
Type: string
Usage: COORDINATE_FILE_NAME {filename}
Description: The file to print the current coordinates to. [Edit on GitHub]
DATA_FILE_NAME
Type: string
Usage: DATA_FILE_NAME {filename}
Description: The file to print current configurational info to. [Edit on GitHub]
DISCRETE_STEP
Type: real
Default: 1.00000000E+000
Usage: DISCRETE_STEP {real}
Description: The size of the discrete volume move step, in angstroms. [Edit on GitHub]
ENERGY_FILE_NAME
Type: string
Usage: ENERGY_FILE_NAME {filename}
Description: The file to print current energies to. [Edit on GitHub]
ENSEMBLE
Type: enum
Default: TRADITIONAL
Usage: ENSEMBLE (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)
Description: Specify the type of simulation [Edit on GitHub]
Valid values:
TRADITIONALGEMC_NVTGEMC_NPTVIRIAL
Mentions: ⭐Monte Carlo
ETA
Type: real[ ]
Usage: ETA {real} {real} ...
Description: The free energy bias (in Kelvin) for swapping a molecule of each type into this box. [Edit on GitHub]
IPRINT
Type: integer
Default: 1
Usage: IPRINT {integer}
Description: Prints coordinate/cell/etc information every IPRINT steps. [Edit on GitHub]
LBIAS
Type: logical
Default: F
Usage: LBIAS {logical}
Description: Dictates if we presample moves with a different potential. [Edit on GitHub]
Mentions: ⭐Monte Carlo
LDISCRETE
Type: logical
Default: F
Usage: LDISCRETE {logical}
Description: Changes the volume of the box in discrete steps, one side at a time. [Edit on GitHub]
LSTOP
Type: logical
Default: F
Usage: LSTOP {logical}
Description: Makes nstep in terms of steps, instead of cycles. [Edit on GitHub]
Mentions: ⭐Monte Carlo
MAX_DISP_FILE_NAME
Type: string
Usage: MAX_DISP_FILE_NAME {filename}
Description: The file to print current maximum displacement info to. [Edit on GitHub]
MOLECULES_FILE_NAME
Type: string
Usage: MOLECULES_FILE_NAME {filename}
Description: The file to print the number of molecules to. [Edit on GitHub]
MOVES_FILE_NAME
Type: string
Usage: MOVES_FILE_NAME {filename}
Description: The file to print the move statistics to. [Edit on GitHub]
NMOVES
Type: integer
Default: 4
Usage: NMOVES {integer}
Description: Specifies the number of classical moves between energy evaluations. [Edit on GitHub]
NSTEP
Type: integer
Default: 100
Usage: NSTEP {integer}
Description: Specifies the number of MC cycles. [Edit on GitHub]
Mentions: ⭐Monte Carlo
NSWAPMOVES
Type: integer
Default: 16
Usage: NSWAPMOVES {integer}
Description: How many insertions to try per swap move. [Edit on GitHub]
NVIRIAL
Type: integer
Default: 1000
Usage: NVIRIAL {integer}
Description: Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL) [Edit on GitHub]
PRESSURE
Type: real
Usage: PRESSURE {real}
Description: The pressure for NpT simulations, in bar. [Edit on GitHub]
RANDOMTOSKIP
Type: integer
Default: 0
Usage: RANDOMTOSKIP {integer}
Description: Number of random numbers from the acceptance/rejection stream to skip [Edit on GitHub]
RCLUS
Type: real
Default: 1.00000000E+000
Usage: RCLUS {real}
Description: The cluster cut off radius in angstroms. [Edit on GitHub]
RESTART
Type: logical
Default: F
Usage: RESTART {logical}
Description: Read initial configuration from restart file. [Edit on GitHub]
Mentions: ⭐Monte Carlo
RESTART_FILE_NAME
Type: string
Usage: RESTART_FILE_NAME {filename}
Description: Name of the restart file for MC information. [Edit on GitHub]
TEMPERATURE
Type: real
Usage: TEMPERATURE {real}
Description: The temperature of the simulation, in Kelvin. [Edit on GitHub]
VIRIAL_TEMPS
Type: real[ ]
Usage: VIRIAL_TEMPS {real} {real} ...
Description: The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL. [Edit on GitHub]