MC

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

Subsections

Keywords

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: PROGRAM (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]