From owner-chemistry@ccl.net Sat Oct 23 05:07:01 2010
From: "Jason Rigby Jason.Rigby^^monash.edu" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: plotting vibrational displacement vectors
Message-Id: <-42994-101023050451-11000-ohTMDcEkEI7Db1DhoCF7Pg=server.ccl.net>
X-Original-From: Jason Rigby <Jason.Rigby-*-monash.edu>
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Date: Sat, 23 Oct 2010 20:04:14 +1100
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Sent to CCL by: Jason Rigby [Jason.Rigby:+:monash.edu]
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Hi All,

I'm just curious to know what software people tend to use to plot
vibrational displacement vectors generated by Gaussian for print
publications etc.

Thanks!
Jason

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Hi All,<div><br><div>I&#39;m just curious to know what software people tend to use to plot vibrational displacement vectors generated by Gaussian for print publications etc.</div><div><br></div><div>Thanks!</div><div>Jason</div>

</div>

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From owner-chemistry@ccl.net Sat Oct 23 10:02:00 2010
From: "=?UTF-8?Q?Jaros=C5=82aw_Kalinowski?= kofeinu#,#gmail.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: plotting vibrational displacement vectors
Message-Id: <-42995-101023060904-9587-mS9ApYfjGbfLXSKjJNKWxA|*|server.ccl.net>
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Date: Sat, 23 Oct 2010 12:08:45 +0200
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Sent to CCL by: =?UTF-8?Q?Jaros=C5=82aw_Kalinowski?= [kofeinu%gmail.com]
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Hi,

in the case of Gaussian I always use Chemcraft.

Regards,
Jerry.

W dniu 23 pa=C5=BAdziernika 2010 11:04 u=C5=BCytkownik Jason Rigby Jason.Ri=
gby^^
monash.edu <owner-chemistry]~[ccl.net> napisa=C5=82:

> Hi All,
>
> I'm just curious to know what software people tend to use to plot
> vibrational displacement vectors generated by Gaussian for print
> publications etc.
>
> Thanks!
> Jason
>

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Hi,<div><br></div><div>in the case of Gaussian I always use Chemcraft.</div=
><div><br></div><div>Regards,</div><div>Jerry.<br><br><div class=3D"gmail_q=
uote">W dniu 23 pa=C5=BAdziernika 2010 11:04 u=C5=BCytkownik Jason Rigby Ja=
son.Rigby^^<a href=3D"http://monash.edu">monash.edu</a> <span dir=3D"ltr">&=
lt;<a href=3D"mailto:owner-chemistry]~[ccl.net">owner-chemistry]~[ccl.net</a>&g=
t;</span> napisa=C5=82:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;">Hi All,<div><br><div>I&#39;m just curious t=
o know what software people tend to use to plot vibrational displacement ve=
ctors generated by Gaussian for print publications etc.</div>
<div><br></div><div>Thanks!</div><div>Jason</div>

</div>
</blockquote></div><br></div>

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From owner-chemistry@ccl.net Sat Oct 23 11:22:00 2010
From: "Andrew Voronkov drugdesign(-)yandex.ru" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: software and methods for the conformational analysis
Message-Id: <-42996-101022134810-25754-ggSUbLwqKNnxTUQE7yTpPQ|,|server.ccl.net>
X-Original-From: Andrew Voronkov <drugdesign*_*yandex.ru>
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Date: Fri, 22 Oct 2010 21:47:59 +0400
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Sent to CCL by: Andrew Voronkov [drugdesign#,#yandex.ru]
 Dear CCL users, can you please recommend methods and software for the conformational analysis? For example if I make generation of ensemble of 50 3D-conformations and want to analyse the geometry (linearity, angle), free energy of different conformations, maybe to make an average structure how to do that? Is there anything for complex conformational analysis or for different components analysis of such differentiation?

Sincerely yours,
Andrew