Hello,
I am doing constant pH MD with AMBER and in the pKa output I get some inf and -inf values. If i want to calculate the average of the pKa or plot the results, should I leave the inf values out or do I have to set inf = 14 and -inf=-14 or 0?
Or would it be the best to take the average of the population and calculate the pKa with the Hendersen-Hasselbach equation?
Thank you in advance!
Best,
Tu
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 24 2023 - 03:00:02 PDT
