From ccl@www.ccl.net Sun Oct 27 13:32:24 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id NAA12434; Sun, 27 Oct 1996 13:30:58 -0500 (EST) Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by bedrock.ccl.net (8.8.0/950822.1) id NAA17451; Sun, 27 Oct 1996 13:30:56 -0500 (EST) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Sun, 27 Oct 1996 18:30:54 +0000 Date: Sun, 27 Oct 1996 18:30:49 +0000 (GMT) From: A J Turner To: E.Tajkhorshid@dkfz-heidelberg.de cc: Computational Chemistry List Subject: Re: CCL:Quantom Chemical Molecular Dynamics In-Reply-To: <9610251417.ZM11218@mbp-sgi7.inet.dkfz-heidelberg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Charmm will do just that. Charmm 24b2 should do the ab-initio stuff - but I found a bunch of routines missing when I tried to compile. The am1 method is quite stable now. There are numberous others - but that one is availible commercially (for the am1 at least) and straight forward. Good luck Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | -------------------------------------------------------------------