Subject: delta G calculations

From: Paddy Kane <[email-masked]>
Date: Mon, 04 Dec 1995 19:26:39 +0000 (GMT)

Hi CCL'ers

 I am a HyperChem user and I wish to carry out calculate delta G of complexationfor complexes formed between calixarenes and metal ions. HyperChem cannot
handle delta G calculations, so I enquired about the MOPAC software as it can
open files in *.zmt format and HyperChem can save files in this format.
However Richard Counts of the QCPE informs that MOPAC can handle molecules with
at most 80 hydrogens and at most 80 non-hydrogens. However the molecules of
interest to me typically have at least 100 of both types of atoms.

 So, what I would like to know if there is software available which
a) can carry out delta G calculations on the complexes of interest to me
b) is compatible with MS-DOS 6.2 or WINDOWS 3.1 or WINDOWS 95
c) opens files in a format compatible with HyperChem

 Obviously, the first two requirements are essential while the last one is
desirable.

 Regards,
 Paddy.

 Paddy Kane
 School of Chemical Sciences
 Dublin City University
 Ireland
 94970459
 e.mail [email-masked]