I am trying to use RESP to generate parameters for Immucillin HP (a cyclic
molecule with an attached PO4 group) from Gaussian 98 data. However, RESP keeps
yeilding unreasonable atomic charges, such as a positive oxygen in the PO4
group. Does anyone have any advice as to what might be the source of error?
Thanks in advance,
Chris
Received on Thu Apr 18 2002 - 08:55:55 PDT
