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
- CELL_SHAPE
Type: enum
Default: CUBE
Usage: CELL_SHAPE (CUBE|OCTAHEDRON)Description: PBC unit cell shape for helium
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)
- 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.
- DENSITY
Type: real
Default: 2.18600000E-002 [angstrom^-3]Description: trial density of helium for determining the helium box size
- 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
- GET_FORCES
Type: enum
Default: AVERAGE
Usage: GET_FORCES (AVERAGE|LAST)Description: Get average MC forces or last MC forces to propagate MD
Valid values:
AVERAGELAST
- HELIUM_ONLY
Type: logical
Default: F
Lone keyword: TDescription: Simulate helium solvent only, disregard solute entirely
- INTERACTION_POT_SCAN
Type: logical
Default: F
Lone keyword: TDescription: Scan solute-helium interaction potential, cubefile parameters set in subsection RHO
- NATOMS
Type: integer
Default: 64Description: Number of helium atoms
- NBEADS
Type: integer
Default: 25Description: Number of helium path integral beads
- NUM_ENV
Type: integer
Default: 1Description: Number of independent helium environments
- N_INNER
Type: integer
Default: 6600
Aliases: INOROTDescription: Number of MC iterations at the same time slice(s) (number of inner MC loop iterations)
- 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)
- PERIODIC
Type: logical
Default: FDescription: Use periodic boundary conditions for helium
- POTENTIAL_FILE_NAME
Type: string
Default: HELIUM.POTDescription: Name of the Helium interaction potential file
- PRESAMPLE
Type: logical
Default: FDescription: Presample He coordinates before first PIMD step
- RNG_SEED
Type: integer
Default: 12345
Usage: RNG_SEEDDescription: Initial seed for the (pseudo)random number generator that controls helium coordinate generation and propagation.
- SAMPLING_METHOD
Type: enum
Default: CEPERLEY
Usage: SAMPLING_METHOD (CEPERLEY|WORM)Description: Choose between Ceperley or the worm algorithm
Valid values:
CEPERLEYWORM
- SOLUTE_INTERACTION
Type: enum
Default: NONE
Usage: SOLUTE_INTERACTION (NONE | MWATER | NNP)Description: Interaction potential between helium and the solute
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