Solvent
structure.solvent.get_ion_counts(simlify_config, charge_net, n_waters, water_molecule_volume=28.78277638661025)
¶
Compute the number of cations and anions to achieve desired ionic strength.
PARAMETER | DESCRIPTION |
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simlify_config |
A simulation context for system preparation.
TYPE:
|
charge_net |
Total system charge. Will add counter ions if
TYPE:
|
n_waters |
Total number of water molecules in the system.
TYPE:
|
water_molecule_volume |
Approximate volume of a water molecule in Å3.
TYPE:
|
RETURNS | DESCRIPTION |
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dict[str, int]
|
Cations and anions that needs to be added to the system. For example, |
dict[str, int]
|
mean two cations need to be added, but |