HELIUM

The section that controls optional helium solvent environment (highly experimental, not for general use yet) [Edit on GitHub]

Subsections

• AVERAGES
• CEPERLEY
• COORD
• FORCE
• NNP
• PERM
• PRINT
• RDF
• RHO
• RNG_STATE
• WORM

Keywords

• SECTION_PARAMETERS

• CELL_SHAPE

• CELL_SIZE

• COORD_INIT_TEMP

• DENSITY

• DROPLET_RADIUS

• GET_FORCES

• HELIUM_ONLY

• INTERACTION_POT_SCAN

• NATOMS

• NBEADS

• NUM_ENV

• N_INNER

• N_OUTER

• PERIODIC

• POTENTIAL_FILE_NAME

• PRESAMPLE

• RNG_SEED

• SAMPLING_METHOD

• SOLUTE_INTERACTION

• SOLUTE_RADIUS

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: silent

Whether or not to actually use this section [Edit on GitHub]

CELL_SHAPE: enum = CUBE

Usage: CELL_SHAPE (CUBE|OCTAHEDRON)

Valid values:

• CUBE

• OCTAHEDRON

PBC unit cell shape for helium [Edit on GitHub]

CELL_SIZE: real = [angstrom]

PBC unit cell size (NOTE 1: density, number of atoms and volume are interdependent - give only two of them; NOTE 2: for small cell sizes specify NATOMS instead) [Edit on GitHub]

COORD_INIT_TEMP: real = 3.00000000E+002 [K]

Temperature for thermal gaussian initialization of the helium. Negative values correspond to a hot start. [Edit on GitHub]

DENSITY: real = 2.18600000E-002 [angstrom^-3]

trial density of helium for determining the helium box size [Edit on GitHub]

DROPLET_RADIUS: real = 9.51298235E+307 [angstrom]

Reject a move if any of the new positions does not lie within this range from the center of gravity [Edit on GitHub]

GET_FORCES: enum = AVERAGE

Usage: GET_FORCES (AVERAGE|LAST)

Valid values:

• AVERAGE

• LAST

Get average MC forces or last MC forces to propagate MD [Edit on GitHub]

HELIUM_ONLY: logical = F

Lone keyword: T

Simulate helium solvent only, disregard solute entirely [Edit on GitHub]

INTERACTION_POT_SCAN: logical = F

Lone keyword: T

Scan solute-helium interaction potential, cubefile parameters set in subsection RHO [Edit on GitHub]

NATOMS: integer = 64

Number of helium atoms [Edit on GitHub]

NBEADS: integer = 25

Number of helium path integral beads [Edit on GitHub]

NUM_ENV: integer = 1

Number of independent helium environments [Edit on GitHub]

N_INNER: integer = 6600

Aliases: INOROT

Number of MC iterations at the same time slice(s) (number of inner MC loop iterations) [Edit on GitHub]

N_OUTER: integer = 300

Aliases: IROT

how often to reselect the time slice(s) to work on (number of outer MC loop iterations) [Edit on GitHub]

PERIODIC: logical = F

Use periodic boundary conditions for helium [Edit on GitHub]

POTENTIAL_FILE_NAME: string = HELIUM.POT

Name of the Helium interaction potential file [Edit on GitHub]

PRESAMPLE: logical = F

Presample He coordinates before first PIMD step [Edit on GitHub]

RNG_SEED: integer = 12345

Usage: RNG_SEED

Initial seed for the (pseudo)random number generator that controls helium coordinate generation and propagation. [Edit on GitHub]

SAMPLING_METHOD: enum = CEPERLEY

Usage: SAMPLING_METHOD (CEPERLEY|WORM)

Valid values:

• CEPERLEY

• WORM

Choose between Ceperley or the worm algorithm [Edit on GitHub]

SOLUTE_INTERACTION: enum = NONE

Usage: SOLUTE_INTERACTION (NONE | MWATER | NNP)

Valid values:

• NONE No interaction with solute

• MWATER Test interaction with wrong Water

• NNP Interaction with NNP

Interaction potential between helium and the solute [Edit on GitHub]

SOLUTE_RADIUS: real = 0.00000000E+000 [angstrom]

Radius of the solute molecule for prevention of coordinate collision during initialization [Edit on GitHub]