Apologies for placing a question on the X-PLOR news group unrelated to
X-PLOR, but I don't know of a more appropriate place to ask (please tell
me if there is one).
I'm using DELPHI, and decided to create my own charge set as I can
calculate partial charges with what I believe is a more accurate method. I
have then reformatted the data so that it can be used in DELPHI. However,
as far as I am aware DELPHI uses formal charges, so does this mean that if
partial charges are initially assigned I am infact creating more of an
error than I am solving.
Paul Hubbard (Graduate Student)