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Syst section is introduced using the %syst directive.
%syst temp 298.15 epsilon_r 78.3 ncomp 2 closure hnc names P M conc 0.5 0.5 conc_unit mol_L %end
In the syst section, the statements/keywords described in the following text are valid. The list is sorted alphabetically.
closure closure_name
Chooses the closure relation to be used.
default: hnc
allowed values: hnc (more to come later)
conc concentrations_of_components
Concentrations for every component, separated by white characters. For unit specification, see conc_unit.
default: none, mandatory parameter
allowed values: real > 0
conc_unit unit_to_be_used
Concentration unit to be used for concentration (see conc).
default: mol_L
allowed values: part_3 (particle density – particles in cubic Å) | mol_L (mol per liter)
epsilon_r epsilon_r_value
Relative permittivitty of the solvent.
default: 78.3
allowed values: real > 0
names names_for_components
You can specify here names of individual components. If not specified, then names A, B, … will be used.
default: A B C …
allowed values: strings separated by white characters
ncomp number_of_components
Number of components. Minimum of one has to be present.
default: none, mandatory parameter
allowed values: integer > 0
temp temperature
Thermodynamic temperature to be used in the calculation.
default: 273.15 K
allowed values: positive real
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