BrooksResearchGroup-UM/crimm

Adding Ions During Solvation Step

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Truman-Xu commented

Implement routine for counter ions to balance charges. Additionally, a routine to add salt with specified concentration values should also be implemented. @stanislc

  1. First implementation could be a random replacement of water molecule of the solvated system, and a distance threshold between the ion and the macromolecule should be implemented. @laithanh77
  2. Monte Carlo method for determining ion placement could also be implemented (more computational intensive but more robust results)