hi folks, trying to set up a prep file for ATP where the gamma phosphorus
is in trigonal bipyramidal, i.e., dsp3 hybrid state....has anyone had any
luck doing this? a carefully-crafted .mod file that indicates, among others
things, the requisite O to P distances and angles gets overrun when a
minimization is performed......any advice is appreciated, regards, tjm
--
Todd J. Minehardt
Department of Chemistry
Princeton University
Princeton, NJ 08544-1009
Phone: 609.258.1932
Fax: 609.258.6746
tjm_at_princeton.edu
Received on Sun Jun 03 2001 - 12:47:41 PDT
