Subject: Re: QM/MM codes

From: uccatvm <[email-masked]>
Date: Mon, 26 Jun 2000 13:35:52 +0100 (BST)

Hi Emerson,

> 	I'm searchig for molecular modeling programs that performance
> conjugate QM/MM calculations. Free softwares are specially wellcome. Could
> you suggest me some of these programs? Thank you:

A number of computational chemistry packages can do QM/MM simulations: Gaussian 
(www.gaussian.com) and NWChem (www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html) 
for example.  NWChem is free, but you need to sign a user agreement form, 
check the NWChem home page. Also the latest version of GAMESS-UK 
(http://www.dl.ac.uk/CFS) has an interface to the CHARMM QM/MM code.

HTH,

Tanja
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     Tanja van Mourik                                                
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