Subject: Force Field for C-H - - - PI interactions

From: "Dr. Paolo Mencarelli" <[email-masked]>
Date: Thu, 2 Nov 1995 07:20:34 -0500

Hi all,
I am an organic chemist interested in carrying out molecular mechanics
calculations on complexes formed by cyclophanes, containing aromatic rings,
and alkyl ammonium ions.  
An important component of the interaction energy in the complex should be 
the C-H - - - PI interactions between the hydrogen of the alkyl groups and
the Pi electrons of the aromatic units of the host.

All the Force Fields that I know (MM2, MM3, AMBER, MM+,CHARMM) do not have 
an explicit term for taking into account the above-mentioned interactions.

Does anyone know of a force field capable of explicitly handling such
interactions?

Thanks.
                Paolo Mencarelli
=============================================
Dr. Paolo Mencarelli
Dipartimento di Chimica
Universita' La Sapienza
P.le Aldo Moro, 2
00185 Roma - ITALY
tel 06-49913697
fax 06-490631
E-Mail [email-masked] 
E-Mail [email-masked]
=============================================