@sboresch I just realized while mutating two ligands of unequal charges that the intermediate states have a different overall charge (in my case intst 1 to 5 are neutral, 6 to 9 have a charge of 2) . I assume that is a problem for the subsequent analysis?
@sboresch I just realized while mutating two ligands of unequal charges that the intermediate states have a different overall charge (in my case intst 1 to 5 are neutral, 6 to 9 have a charge of 2) . I assume that is a problem for the subsequent analysis?