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.
Mentions: ⭐Monte Carlo
- CELL_FILE_NAME
Type: string
Usage: CELL_FILE_NAME {filename}Description: The file to print current cell length info to.
- COORDINATE_FILE_NAME
Type: string
Usage: COORDINATE_FILE_NAME {filename}Description: The file to print the current coordinates to.
- DATA_FILE_NAME
Type: string
Usage: DATA_FILE_NAME {filename}Description: The file to print current configurational info to.
- DISCRETE_STEP
Type: real
Default: 1.00000000E+000
Usage: DISCRETE_STEP {real}Description: The size of the discrete volume move step, in angstroms.
- ENERGY_FILE_NAME
Type: string
Usage: ENERGY_FILE_NAME {filename}Description: The file to print current energies to.
- ENSEMBLE
Type: enum
Default: TRADITIONAL
Usage: ENSEMBLE (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)Description: Specify the type of simulation
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.
- IPRINT
Type: integer
Default: 1
Usage: IPRINT {integer}Description: Prints coordinate/cell/etc information every IPRINT steps.
- LBIAS
Type: logical
Default: F
Usage: LBIAS {logical}Description: Dictates if we presample moves with a different potential.
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.
- LSTOP
Type: logical
Default: F
Usage: LSTOP {logical}Description: Makes nstep in terms of steps, instead of cycles.
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.
- MOLECULES_FILE_NAME
Type: string
Usage: MOLECULES_FILE_NAME {filename}Description: The file to print the number of molecules to.
- MOVES_FILE_NAME
Type: string
Usage: MOVES_FILE_NAME {filename}Description: The file to print the move statistics to.
- NMOVES
Type: integer
Default: 4
Usage: NMOVES {integer}Description: Specifies the number of classical moves between energy evaluations.
- NSTEP
Type: integer
Default: 100
Usage: NSTEP {integer}Description: Specifies the number of MC cycles.
Mentions: ⭐Monte Carlo
- NSWAPMOVES
Type: integer
Default: 16
Usage: NSWAPMOVES {integer}Description: How many insertions to try per swap move.
- NVIRIAL
Type: integer
Default: 1000
Usage: NVIRIAL {integer}Description: Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)
- PRESSURE
Type: real
Usage: PRESSURE {real}Description: The pressure for NpT simulations, in bar.
- RANDOMTOSKIP
Type: integer
Default: 0
Usage: RANDOMTOSKIP {integer}Description: Number of random numbers from the acceptance/rejection stream to skip
- RCLUS
Type: real
Default: 1.00000000E+000
Usage: RCLUS {real}Description: The cluster cut off radius in angstroms.
- RESTART
Type: logical
Default: F
Usage: RESTART {logical}Description: Read initial configuration from restart file.
Mentions: ⭐Monte Carlo
- RESTART_FILE_NAME
Type: string
Usage: RESTART_FILE_NAME {filename}Description: Name of the restart file for MC information.
- TEMPERATURE
Type: real
Usage: TEMPERATURE {real}Description: The temperature of the simulation, in Kelvin.
- 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.