HELIUM
The section that controls optional helium solvent environment (highly experimental, not for general use yet) [Edit on GitHub]
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: silentDescription: Whether or not to actually use this section [Edit on GitHub]
- CELL_SHAPE
Type: enum
Default: CUBE
Usage: CELL_SHAPE (CUBE|OCTAHEDRON)Description: PBC unit cell shape for helium [Edit on GitHub]
Valid values:
CUBEOCTAHEDRON
- CELL_SIZE
Type: real
Default: [angstrom]Description: 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
Type: real
Default: 3.00000000E+002 [K]Description: Temperature for thermal gaussian initialization of the helium. Negative values correspond to a hot start. [Edit on GitHub]
- DENSITY
Type: real
Default: 2.18600000E-002 [angstrom^-3]Description: trial density of helium for determining the helium box size [Edit on GitHub]
- DROPLET_RADIUS
Type: real
Default: 9.51298235E+307 [angstrom]Description: 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
Type: enum
Default: AVERAGE
Usage: GET_FORCES (AVERAGE|LAST)Description: Get average MC forces or last MC forces to propagate MD [Edit on GitHub]
Valid values:
AVERAGELAST
- HELIUM_ONLY
Type: logical
Default: F
Lone keyword: TDescription: Simulate helium solvent only, disregard solute entirely [Edit on GitHub]
- INTERACTION_POT_SCAN
Type: logical
Default: F
Lone keyword: TDescription: Scan solute-helium interaction potential, cubefile parameters set in subsection RHO [Edit on GitHub]
- NATOMS
Type: integer
Default: 64Description: Number of helium atoms [Edit on GitHub]
- NBEADS
Type: integer
Default: 25Description: Number of helium path integral beads [Edit on GitHub]
- NUM_ENV
Type: integer
Default: 1Description: Number of independent helium environments [Edit on GitHub]
- N_INNER
Type: integer
Default: 6600
Aliases: INOROTDescription: Number of MC iterations at the same time slice(s) (number of inner MC loop iterations) [Edit on GitHub]
- N_OUTER
Type: integer
Default: 300
Aliases: IROTDescription: how often to reselect the time slice(s) to work on (number of outer MC loop iterations) [Edit on GitHub]
- PERIODIC
Type: logical
Default: FDescription: Use periodic boundary conditions for helium [Edit on GitHub]
- POTENTIAL_FILE_NAME
Type: string
Default: HELIUM.POTDescription: Name of the Helium interaction potential file [Edit on GitHub]
- PRESAMPLE
Type: logical
Default: FDescription: Presample He coordinates before first PIMD step [Edit on GitHub]
- RNG_SEED
Type: integer
Default: 12345
Usage: RNG_SEEDDescription: Initial seed for the (pseudo)random number generator that controls helium coordinate generation and propagation. [Edit on GitHub]
- SAMPLING_METHOD
Type: enum
Default: CEPERLEY
Usage: SAMPLING_METHOD (CEPERLEY|WORM)Description: Choose between Ceperley or the worm algorithm [Edit on GitHub]
Valid values:
CEPERLEYWORM
- SOLUTE_INTERACTION
Type: enum
Default: NONE
Usage: SOLUTE_INTERACTION (NONE | MWATER | NNP)Description: Interaction potential between helium and the solute [Edit on GitHub]
Valid values:
NONENo interaction with soluteMWATERTest interaction with wrong WaterNNPInteraction with NNP
- SOLUTE_RADIUS
Type: real
Default: 0.00000000E+000 [angstrom]Description: Radius of the solute molecule for prevention of coordinate collision during initialization [Edit on GitHub]