# MC

This section sets parameters to set up a MonteCarlo calculation. [Edit on GitHub]

Subsections

- AVBMC
- MAX_DISPLACEMENTS
- MOVE_PROBABILITIES
- MOVE_UPDATES

## Keywords

- BOX2_FILE_NAME

- CELL_FILE_NAME

- COORDINATE_FILE_NAME

- DATA_FILE_NAME

- DISCRETE_STEP

- ENERGY_FILE_NAME

- ENSEMBLE

- ETA

- IPRINT

- LBIAS

- LDISCRETE

- LSTOP

- MAX_DISP_FILE_NAME

- MOLECULES_FILE_NAME

- MOVES_FILE_NAME

- NMOVES

- NSTEP

- NSWAPMOVES

- NVIRIAL

- PRESSURE

- RANDOMTOSKIP

- RCLUS

- RESTART

- RESTART_FILE_NAME

- TEMPERATURE

- VIRIAL_TEMPS

## Keyword descriptions

BOX2_FILE_NAME: string

  Usage: BOX2_FILE_NAME {filename}

  Mentions: ⭐Monte Carlo

  For GEMC, the name of the input file for the other box. [Edit on GitHub]

CELL_FILE_NAME: string

  Usage: CELL_FILE_NAME {filename}

  The file to print current cell length info to. [Edit on GitHub]

COORDINATE_FILE_NAME: string

  Usage: COORDINATE_FILE_NAME {filename}

  The file to print the current coordinates to. [Edit on GitHub]

DATA_FILE_NAME: string

  Usage: DATA_FILE_NAME {filename}

  The file to print current configurational info to. [Edit on GitHub]

DISCRETE_STEP: real = 1.00000000E+000

  Usage: DISCRETE_STEP {real}

  The size of the discrete volume move step, in angstroms. [Edit on GitHub]

ENERGY_FILE_NAME: string

  Usage: ENERGY_FILE_NAME {filename}

  The file to print current energies to. [Edit on GitHub]

ENSEMBLE: enum = TRADITIONAL

  Usage: ENSEMBLE (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)

  Valid values:

  - `TRADITIONAL`

  - `GEMC_NVT`

  - `GEMC_NPT`

  - `VIRIAL`

  Mentions: ⭐Monte Carlo

  Specify the type of simulation [Edit on GitHub]

ETA: real[ ]

  Usage: ETA {real} {real} …

  The free energy bias (in Kelvin) for swapping a molecule of each type into this box. [Edit on GitHub]

IPRINT: integer = 1

  Usage: IPRINT {integer}

  Prints coordinate/cell/etc information every IPRINT steps. [Edit on GitHub]

LBIAS: logical = F

  Usage: LBIAS {logical}

  Mentions: ⭐Monte Carlo

  Dictates if we presample moves with a different potential. [Edit on GitHub]

LDISCRETE: logical = F

  Usage: LDISCRETE {logical}

  Changes the volume of the box in discrete steps, one side at a time. [Edit on GitHub]

LSTOP: logical = F

  Usage: LSTOP {logical}

  Mentions: ⭐Monte Carlo

  Makes nstep in terms of steps, instead of cycles. [Edit on GitHub]

MAX_DISP_FILE_NAME: string

  Usage: MAX_DISP_FILE_NAME {filename}

  The file to print current maximum displacement info to. [Edit on GitHub]

MOLECULES_FILE_NAME: string

  Usage: MOLECULES_FILE_NAME {filename}

  The file to print the number of molecules to. [Edit on GitHub]

MOVES_FILE_NAME: string

  Usage: MOVES_FILE_NAME {filename}

  The file to print the move statistics to. [Edit on GitHub]

NMOVES: integer = 4

  Usage: NMOVES {integer}

  Specifies the number of classical moves between energy evaluations. [Edit on GitHub]

NSTEP: integer = 100

  Usage: NSTEP {integer}

  Mentions: ⭐Monte Carlo

  Specifies the number of MC cycles. [Edit on GitHub]

NSWAPMOVES: integer = 16

  Usage: NSWAPMOVES {integer}

  How many insertions to try per swap move. [Edit on GitHub]

NVIRIAL: integer = 1000

  Usage: NVIRIAL {integer}

  Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL) [Edit on GitHub]

PRESSURE: real

  Usage: PRESSURE {real}

  The pressure for NpT simulations, in bar. [Edit on GitHub]

RANDOMTOSKIP: integer = 0

  Usage: RANDOMTOSKIP {integer}

  Number of random numbers from the acceptance/rejection stream to skip [Edit on GitHub]

RCLUS: real = 1.00000000E+000

  Usage: RCLUS {real}

  The cluster cut off radius in angstroms. [Edit on GitHub]

RESTART: logical = F

  Usage: RESTART {logical}

  Mentions: ⭐Monte Carlo

  Read initial configuration from restart file. [Edit on GitHub]

RESTART_FILE_NAME: string

  Usage: RESTART_FILE_NAME {filename}

  Name of the restart file for MC information. [Edit on GitHub]

TEMPERATURE: real

  Usage: TEMPERATURE {real}

  The temperature of the simulation, in Kelvin. [Edit on GitHub]

VIRIAL_TEMPS: real[ ]

  Usage: VIRIAL_TEMPS {real} {real} …

  The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL. [Edit on GitHub]