MO calculations on PC

Bill Melchior, NCTR/FDA wmelchior at NTDOC.NCTNET.GOV
Wed Mar 25 11:06:05 EST 1992


This is not directly related to biocomputing, but the results -- if the
calculations can be done -- would have relevance to the metabolism of
small compounds.  Perhaps someone can point me to a more appropriate
forum if they don't know the answer themselves.

A colleague in Portugal would like to do molecular orbital calculations on
small molecules.  With easy access only to a PC, she would like to
know if there is PC software for such calculations.  What I've seen in ftp
collections for MOPAC and AMPAC suggests that these are only readily
available for vaxen & unix.  Any suggestions will be greatfully received.


Bill Melchior                                ||   Evolution, as described in
National Center for Toxicological Research   ||   J. A. Paulos' _Innumeracy_:
Jefferson, AR  72079                         ||
(501) 543-7206                               ||  "Eventually, primitive life
                                             ||   develops, and then shopping
wmelchior at ntdoc.nctnet.gov                   ||   malls."




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