ACL has two charge states labeled as + and -. The sum_crg.out file writes out two entries ACL- and ACL+ for the same residue, but the curve fitting couldn't calculate the midpoint in pK.out. It could be the wrong assumptions of ground and excited states in the code. As an alternative, edit fitpka.py to support the curve fitting as long as sum_crg.out has the titrated charge curve.
ACL has two charge states labeled as + and -. The sum_crg.out file writes out two entries ACL- and ACL+ for the same residue, but the curve fitting couldn't calculate the midpoint in pK.out. It could be the wrong assumptions of ground and excited states in the code. As an alternative, edit fitpka.py to support the curve fitting as long as sum_crg.out has the titrated charge curve.