The 2.02 GUI does not appear to have any mechanism for specifying charged atoms. In particular, I am wondering whether the force field supports eg alkoxide (O-) or carbocation (R3C+) -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs at mac.com (iChat) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax).