fluid-site-params

Syntax:

fluid-site-params  <component> <siteName> <key1> <value1> <key2> <value2> ...

Description:

Set parameters of site <siteName> for fluid <component> which may be one of:

• CCl4
  
• CH3CN
  
• CHCl3
  
• Cl-
  
• ClO4-
  
• CustomAnion
• CustomCation
• F-
  
• H2O
  
• Na(H2O)4+
  
• Na+
  

Possible keys and value types are:

• aElec : exponential decay width of electron charge distribution
• alpha : isotropic polarizability
• aPol : cuspless-exponential width of polarizability
• elecFilename : filename to read in additional radial realspace electron charge distribution
• elecFilenameG: filename to read in additional radial Gspace electron charge distribution
• rcElec : location of peak in electron charge distribution
• Rhs : hard sphere radius for use in FMT
• sigmaElec : width of peak in electron charge distribution
• sigmaNuc : gaussian width of the nuclear charge (positive)
• Zelec : magnitude of electron charge (positive)
• Znuc : magnitude of the nuclear charge (positive)

Any number of these key-value pairs may be specified in any order.

Properties:

Requires:     fluid-solvent

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

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