NSTEP |
|
| NSTEP {integer}
|
| Specifies the number of MC cycles.
|
| This optional keyword expects an integer. Default value: 100
|
IPRINT |
|
| IPRINT {integer}
|
| Prints coordinate/cell/etc information every IPRINT steps.
|
| This optional keyword expects an integer. Default value: 1
|
NMOVES |
|
| NMOVES {integer}
|
| Specifies the number of classical moves between energy evaluations.
|
| This optional keyword expects an integer. Default value: 4
|
NSWAPMOVES |
|
| NSWAPMOVES {integer}
|
| How many insertions to try per swap move.
|
| This optional keyword expects an integer. Default value: 16
|
LBIAS |
|
| LBIAS {logical}
|
| Dictates if we presample moves with a different potential.
|
| This optional keyword expects a logical. Default value: F
|
LSTOP |
|
| LSTOP {logical}
|
| Makes nstep in terms of steps, instead of cycles.
|
| This optional keyword expects a logical. Default value: F
|
LDISCRETE |
|
| LDISCRETE {logical}
|
| Changes the volume of the box in discrete steps, one side at a time.
|
| This optional keyword expects a logical. Default value: F
|
RESTART |
|
| RESTART {logical}
|
| Read initial configuration from restart file.
|
| This optional keyword expects a logical. Default value: F
|
IUPVOLUME |
|
| IUPVOLUME {integer}
|
| Every iupvolume steps update maximum volume displacement.
|
| This optional keyword expects an integer. Default value: 10000
|
IUPTRANS |
|
| IUPTRANS {integer}
|
| Every iuptrans steps update maximum translation.
|
| This optional keyword expects an integer. Default value: 10000
|
NVIRIAL |
|
| NVIRIAL {integer}
|
| Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)
|
| This optional keyword expects an integer. Default value: 1000
|
ENSEMBLE |
|
| PROGRAM (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)
|
| Specify the type of simulation
|
| This optional keyword expects a keyword. Default value: TRADITIONAL
|
| valid keywords: TRADITIONAL, GEMC_NVT, GEMC_NPT, VIRIAL |
RESTART_FILE_NAME |
|
| RESTART_FILE_NAME {filename}
|
| Name of the restart file for MC information.
|
| This optional keyword expects a string. Default value:
|
MOVES_FILE_NAME |
|
| MOVES_FILE_NAME {filename}
|
| The file to print the move statistics to.
|
| This optional keyword expects a string. Default value:
|
MOLECULES_FILE_NAME |
|
| MOLECULES_FILE_NAME {filename}
|
| The file to print the number of molecules to.
|
| This optional keyword expects a string. Default value:
|
COORDINATE_FILE_NAME |
|
| COORDINATE_FILE_NAME {filename}
|
| The file to print the current coordinates to.
|
| This optional keyword expects a string. Default value:
|
ENERGY_FILE_NAME |
|
| ENERGY_FILE_NAME {filename}
|
| The file to print current energies to.
|
| This optional keyword expects a string. Default value:
|
DATA_FILE_NAME |
|
| DATA_FILE_NAME {filename}
|
| The file to print current configurational info to.
|
| This optional keyword expects a string. Default value:
|
CELL_FILE_NAME |
|
| CELL_FILE_NAME {filename}
|
| The file to print current cell length info to.
|
| This optional keyword expects a string. Default value:
|
MAX_DISP_FILE_NAME |
|
| MAX_DISP_FILE_NAME {filename}
|
| The file to print current maximum displacement info to.
|
| This optional keyword expects a string. Default value:
|
BOX2_FILE_NAME |
|
| BOX2_FILE_NAME {filename}
|
| For GEMC, the name of the input file for the other box.
|
| This optional keyword expects a string. Default value:
|
PRESSURE |
|
| PRESSURE {real}
|
| The pressure for NpT simulations, in bar.
|
| This required keyword expects a real |
TEMPERATURE |
|
| TEMPERATURE {real}
|
| The temperature of the simulation, in Kelvin.
|
| This required keyword expects a real |
PMSWAP |
|
| PMSWAP {real}
|
| The probability of attempting a swap move.
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
PMSWAP_MOL |
|
| PMSWAP_MOL {real} {real} ...
|
| The probability of attempting a molecule swap of a given molecule type.
|
| This required keyword expects a list of reals |
PMVOLUME |
|
| PMVOLUME {real}
|
| The probability of attempting a volume move.
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
PMVOL_BOX |
|
| PMVOL_BOX {real}
|
| The probability of attempting a volume move on this box (GEMC_NpT).
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
|
PMROT_MOL |
|
| PMROT_MOL {real} {real} ...
|
| The probability of attempting a molecule rotation of a given molecule type.
|
| This required keyword expects a list of reals |
PMTRAION |
|
| PMTRAION {real}
|
| The probability of attempting a conformational change.
|
| This required keyword expects a real |
PMTRAION_MOL |
|
| PMTRAION_MOL {real} {real} ...
|
| The probability of attempting a conformational change of a given molecule type.
|
| This required keyword expects a list of reals |
PMTRANS |
|
| PMTRANS {real}
|
| The probability of attempting a molecule translation.
|
| This required keyword expects a real |
PMTRANS_MOL |
|
| PMTRANS_MOL {real} {real} ...
|
| The probability of attempting a molecule translation of a given molecule type.
|
| This required keyword expects a list of reals |
RMVOLUME |
|
| RMVOLUME {real}
|
| Maximum volume displacement, in angstrom**3.
|
| This required keyword expects a real |
AVBMC_ATOM |
|
| AVBMC_ATOM {integer} {integer} ...
|
| The target atom for an AVBMC swap move for each molecule type.
|
| This required keyword expects a list of integers |
RMBOND |
|
| RMBOND {real} {real} ...
|
| Maximum bond length displacement, in angstroms, for each molecule type.
|
| This required keyword expects a list of reals |
RMANGLE |
|
| RMANGLE {real} {real} ...
|
| Maximum bond angle displacement, in degrees, for each molecule type.
|
| This required keyword expects a list of reals |
RMDIHEDRAL |
|
| RMDIHEDRAL {real} {real} ...
|
| Maximum dihedral angle distplacement, in degrees, for each molecule type.
|
| This required keyword expects a list of reals |
RMROT |
|
| RMROT {real} {real} ...
|
| Maximum rotational displacement, in degrees, for each molecule type.
|
| This required keyword expects a list of reals |
RMTRANS |
|
| RMTRANS {real} {real} ...
|
| Maximum translational displacement, in angstroms, for each molecule type.
|
| This required keyword expects a list of reals |
VIRIAL_TEMPS |
|
| VIRIAL_TEMPS {real} {real} ...
|
| The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.
|
| This required keyword expects a list of reals |
AVBMC_RMIN |
|
| AVBMC_RMIN {real} {real} ...
|
| The inner radius for an AVBMC swap move, in angstroms for every molecule type.
|
| This required keyword expects a list of reals |
AVBMC_RMAX |
|
| AVBMC_RMAX {real} {real} ...
|
| The outer radius for an AVBMC swap move, in angstroms, for every molecule type.
|
| This required keyword expects a list of reals |
PMAVBMC |
|
| PMAVBMC {real}
|
| The probability of attempting an AVBMC swap move.
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
PMAVBMC_MOL |
|
| PMAVBMC_MOL {real} {real} ...
|
| The probability of attempting an AVBMC swap move on each molecule type.
|
| This required keyword expects a list of reals |
PBIAS |
|
| PBIAS {real} {real} ...
|
| The probability of swapping to an inner region in an AVBMC swap move for each molecule type.
|
| This required keyword expects a list of reals |
DISCRETE_STEP |
|
| DISCRETE_STEP {real}
|
| The size of the discrete volume move step, in angstroms.
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
|
ETA |
|
| ETA {real} {real} ...
|
| The free energy bias (in Kelvin) for swapping a molecule of each type into this box.
|
| This required keyword expects a list of reals |