hello all,
i have a system with 122046 water molecules and i want to add 2mM calcium ion concentration to the system. The current net charge on my system is -3.
Now, i am trying to use the genion command with "-conc 0.002 -neutral..." option. The system is adding 8 calcium ions and 5 chloride ions. But, i can see the -pq of calcium ion to be 1. why is it so? calcium ions are divalent metal ions and pq should be +2 in that case! please guide...
Thank you in Advance
Justin Lemkul
That's the default value for the -pq option. If you're adding different ions, adjust it accordingly. Programs can only be as smart as the input values given to them!
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