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Adding Ions During Solvation Step #14

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Truman-Xu opened this issue Sep 18, 2023 · 0 comments
Open

Adding Ions During Solvation Step #14

Truman-Xu opened this issue Sep 18, 2023 · 0 comments
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@Truman-Xu
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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)
@Truman-Xu Truman-Xu self-assigned this Sep 18, 2023
@Truman-Xu Truman-Xu converted this from a draft issue Sep 18, 2023
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crimm Integration with CHARMM
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