From chemistry-request@server.ccl.net Wed Jan 23 05:13:40 2002 Received: from dep.chem.rug.nl ([129.125.7.81]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0NADec12077 for ; Wed, 23 Jan 2002 05:13:40 -0500 Received: from [129.125.7.13] (theochem1.chem.rug.nl [129.125.7.13]) by dep.chem.rug.nl (8.9.3/8.9.3/Debian 8.9.3-21) with ESMTP id LAA17002; Wed, 23 Jan 2002 11:13:20 +0100 X-Authentication-Warning: dep.chem.rug.nl: Host theochem1.chem.rug.nl [129.125.7.13] claimed to be [129.125.7.13] Mime-Version: 1.0 X-Sender: swart@hydra.chem.rug.nl Message-Id: In-Reply-To: <3C4C3E63.6080405@vub.ac.be> References: <3C4C3E63.6080405@vub.ac.be> Date: Wed, 23 Jan 2002 11:13:18 +0100 To: Pierre Mignon From: Marcel Swart Subject: Re: CCL:FF, and QM/MM Software Content-Type: text/plain; charset="us-ascii" ; format="flowed" >Hello everybody, >I am interested to buy a software to do QM/MM calcculations and FF >minimalisations for a project concerning biochemistry. I know some >about CHARMM or AMBER, but I have never use them. Could anybody give >me suggestions and critics upon their use and also on other software >? >Thank's in advance. >Pierre Mignon . QM/MM calculations on biochemical systems are possible with ADF, and have been applied already to systems of 2000-13000 atoms, where the AMBER95 force field is used for the MM system. -- Marcel Swart Theoretische Chemie (MSC) / Moleculaire Dynamica (GBB) Rijksuniversiteit Groningen Nijenborgh 4 9747 AG Groningen The Netherlands m.swart@chem.rug.nl http://go.to/m.swart