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Date: Sat, 27 Oct 2007 20:42:20 -0400
From: "Robert J. Harrison" <harrisonrj@ornl.gov>
Subject: Re: [NWCHEM] QM/MM
In-reply-to: <9EA84B4DE79CD74F89F814624913B70504755A59@EMAIL01.pnl.gov>
To: "Valiev, Marat" <marat.valiev@pnl.gov>
Cc: carlen@ion.chem.utk.edu, nwchem-users@emsl.pnl.gov,
        Edoardo Apra <aprae@ornl.gov>
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Hi Marat,

We want to do qm dynamics using the Gaussian DFT
code to sample configurations at finite temperatures
at which Ben will compute X-ray spectra.  I recalled that
NWChem could do pure QM dynamics but could not see how
to make that happen so we retreated to using the QM/MM.
But then neither of us could figure out how to connect
the dots on the input or even to run the examples.
If you have any canned examples we'd appreciated it.
If this is not possible we can write a driver for the
pure QM dynamics.

Thanks,

    Robert


Valiev, Marat wrote:
> Dear Ben,
> 
> If you want to do all atoms as qm why would you want to do qm/mm
> calculation in the first place? 
> 
> 
> Marat Valiev
> Senior Research Scientist
> Molecular Sciences Software Group
> NWChem
> EMSL
> MSIN:K8-91
> Richland WA 99352
>  
> 
> -----Original Message-----
> From: owner-nwchem-users@emsl.pnl.gov
> [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of
> carlen@ion.chem.utk.edu
> Sent: Wednesday, October 24, 2007 12:59 PM
> To: nwchem-users@emsl.pnl.gov
> Subject: [NWCHEM] QM/MM
> 
> Dear NWChem users,
> 
> I am looking for an example qm/mm calculation using only the qm part
> (all atoms qm) and no solvation.  I have tried the example on the faq,
> but I am having trouble sourcing a pdb file.  Could someone please help
> me find a simple but complete calculation including source file?  Thanks
> very much,
> 
> Ben Carlen