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Message-ID: <45A67369.3080704@pnl.gov>
Date: Thu, 11 Jan 2007 09:27:05 -0800
From: Dunyou Wang <dunyou.wang@pnl.gov>
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To: Francesco Pietra <chiendarret@yahoo.com>
CC: nwchem-users@emsl.pnl.gov, "Black, Gary D" <gary.black@pnl.gov>,
        "Peterson, Michael R" <michael.peterson@pnl.gov>
Subject: Re: [NWCHEM] reading stereochemistry
References: <67467.44585.qm@web58912.mail.re1.yahoo.com>
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Dear Francesco,

I'll forward your question to our ECCE people here.  They can answer you
how to bundle NWChem with ECCE.

Best regards
Dunyou

Francesco Pietra wrote:
> Hope not to have overlooked my question already on
> FAQ. Trivial question anyway.
>
> I am organizing to use nwchem 5.0 as single user on
> parallel machine running amd64 debian linux. tar.bz2
> downloaded and decompressed.
>
> Ecce downloaded (Full and Builder, not checked yet if
> download succeeded correctly) on nearby pc running
> i386 debian linux.
>
> Just to start, I should be able to create input files
> to nwchem from templates, filling in cartesian
> coordinates I get from my MM package. That package
> can't read the nwchem output (unless it is similar to
> mpqc, gamess, gaussian), however, and from the sole
> cartesian coordinates in the nwchem output file I
> cannot easily reconstruct the molecule with my MM
> package in order to read the "geometry optimized" bond
> angles, dihedral angle, and bond lengths. Is Ecce able
> to do the job or reading such stereochemical data from
> the nwchem output? If so, is the Ecce Builder
> sufficient, or should I install the full Ecce release
> (single user I do not need server)? Stereochemical
> details, and not energies only, are essential for my
> work on natural products with no repeating units.
>
> Thanks a lot for suggesting me the shortest
> installation path, or directing me where these affairs
> are already explained.
>
> Cheers
> francesco pietra
>
>
>
>
>  
> ____________________________________________________________________________________
> Any questions? Get answers on any topic at www.Answers.yahoo.com.  Try it now.
>
>