From owner-chemistry@ccl.net Wed Aug 12 08:38:01 2009
From: "sobia ahsan halim sobia_halim-x-yahoo.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: Query about Scoring functions
Message-Id: <-39976-090811090916-21786-ZteRtyTjOZbDEu9Fj/eUtQ : server.ccl.net>
X-Original-From: "sobia ahsan halim" <sobia_halim,yahoo.com>
Date: Tue, 11 Aug 2009 09:09:12 -0400


Sent to CCL by: "sobia ahsan halim" [sobia_halim|yahoo.com]

Dear All
Hi

I need to know some thing about G_score, D_score, PMF and Chemscore. These scoring functions gives positive and negative values. Whether we should consider their positive value or negative one. 
Thanks in advance

Regards,
Sobia.


From owner-chemistry@ccl.net Wed Aug 12 12:35:00 2009
From: "Need47 need47%a%gmail.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: Query about Scoring functions
Message-Id: <-39977-090812123346-19270-XC+3ew/QZ+LMYx6S2jxCuQ%server.ccl.net>
X-Original-From: Need47 <need47..gmail.com>
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Date: Wed, 12 Aug 2009 12:33:28 -0400
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Sent to CCL by: Need47 [need47()gmail.com]
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HI, Sobia

If your scores are from SYBYL, consider the negative ones.

Jay

On Tue, Aug 11, 2009 at 9:09 AM, sobia ahsan halim sobia_halim-x-yahoo.com <
owner-chemistry[#]ccl.net> wrote:

>
> Sent to CCL by: "sobia ahsan halim" [sobia_halim|yahoo.com]
>
> Dear All
> Hi
>
> I need to know some thing about G_score, D_score, PMF and Chemscore. These
> scoring functions gives positive and negative values. Whether we should
> consider their positive value or negative one.
> Thanks in advance
>
> Regards,
> Sobia.>
>
>
>

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Content-Transfer-Encoding: quoted-printable

HI, Sobia<br><br>If your scores are from SYBYL, consider the negative ones.=
<br><br>Jay<br><br><div class=3D"gmail_quote">On Tue, Aug 11, 2009 at 9:09 =
AM, sobia ahsan halim <a href=3D"http://sobia_halim-x-yahoo.com">sobia_hali=
m-x-yahoo.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry[#]c=
cl.net">owner-chemistry[#]ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><=
div class=3D"h5"><br>
Sent to CCL by: &quot;sobia ahsan halim&quot; [sobia_halim|<a href=3D"http:=
//yahoo.com" target=3D"_blank">yahoo.com</a>]<br>
<br>
Dear All<br>
Hi<br>
<br>
I need to know some thing about G_score, D_score, PMF and Chemscore. These =
scoring functions gives positive and negative values. Whether we should con=
sider their positive value or negative one.<br>
Thanks in advance<br>
<br>
Regards,<br>
Sobia.<br>
<br>
<br>
<br>
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--001636e900b7fe65960470f460c8--


From owner-chemistry@ccl.net Wed Aug 12 14:37:01 2009
From: "Rashid, Ali ARashid],[ppg.com" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL:G: Fixing bond length in Gaussian.
Message-Id: <-39978-090812133146-15395-1eylyLt+3Bdx8NrluE8rkw{=}server.ccl.net>
X-Original-From: "Rashid, Ali" <ARashid^^^ppg.com>
Content-Language: en-US
Content-Type: multipart/alternative;
	boundary="_000_A689CF7C64FC4B40984BFBF5CA03A97101F9DA9BCEsgofmsxmbx04n_"
Date: Wed, 12 Aug 2009 13:01:58 -0400
MIME-Version: 1.0


Sent to CCL by: "Rashid, Ali" [ARashid=-=ppg.com]
--_000_A689CF7C64FC4B40984BFBF5CA03A97101F9DA9BCEsgofmsxmbx04n_
Content-Type: text/plain; charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

I was hoping that someone could help me with a small problem that I am havi=
ng.

I am a new Gaussian user and I would like to know how to constrain a bond l=
ength in a molecule.

I have access to gauss view and materials studio.

Thank you in advance.






=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D
Ali N. Rashid PhD.
Senior Research Scientist

PPG Industries Inc.
Glass Business and Discovery Center
400 Guys Run Road
Cheswick, PA 15024 USA

Telephone:(412) 820-8511
Fax: (412) 820-8515
arashid a ppg.com
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D


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<body lang=3DEN-US link=3Dblue vlink=3Dpurple>

<div class=3DSection1>

<p class=3DMsoNormal>I was hoping that someone could help me with a small p=
roblem
that I am having.<o:p></o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal>I am a new Gaussian user and I would like to know how =
to
constrain a bond length in a molecule.<o:p></o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal>I have access to gauss view and materials studio.<o:p>=
</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal>Thank you in advance.<o:p></o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</span><span
style=3D'font-size:8.5pt;font-family:"Tahoma","sans-serif"'><o:p></o:p></sp=
an></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>Ali N. Rashid PhD.<o:p></o:p></span></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>Senior Research Scientist<o:p></o:p></spa=
n></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:8.5pt;
font-family:"Tahoma","sans-serif"'><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>PPG Industries Inc.</span><span
style=3D'font-size:8.5pt;font-family:"Tahoma","sans-serif"'><o:p></o:p></sp=
an></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>Glass Business and Discovery Center</span=
><span
style=3D'font-size:8.5pt;font-family:"Tahoma","sans-serif"'><o:p></o:p></sp=
an></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>400 Guys Run Road </span><span
style=3D'font-size:8.5pt;font-family:"Tahoma","sans-serif"'><o:p></o:p></sp=
an></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>Cheswick, PA 15024 USA<o:p></o:p></span><=
/p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>Telephone:(412) 820-8511<o:p></o:p></span=
></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>Fax: (412) 820-8515<o:p></o:p></span></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
:10.0pt;
font-family:"Arial","sans-serif"'>arashid a ppg.com</span><span style=3D'font=
-size:
8.5pt;font-family:"Tahoma","sans-serif"'><o:p></o:p></span></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><span style=3D'font-size=
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font-family:"Arial","sans-serif"'>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
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an></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

</div>

</body>

</html>

--_000_A689CF7C64FC4B40984BFBF5CA03A97101F9DA9BCEsgofmsxmbx04n_--


From owner-chemistry@ccl.net Wed Aug 12 23:17:00 2009
From: "William F. Polik polik^hope.edu" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: ZINDO Code compilation
Message-Id: <-39979-090812213902-26279-H8zwSEHiorl8bVIFdA2/7Q##server.ccl.net>
X-Original-From: "William F. Polik" <polik^-^hope.edu>
Content-Type: multipart/alternative;
 boundary="------------050606080304040300020801"
Date: Wed, 12 Aug 2009 21:31:13 -0400
MIME-Version: 1.0


Sent to CCL by: "William F. Polik" [polik/./hope.edu]
This is a multi-part message in MIME format.
--------------050606080304040300020801
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
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John,

When you have a reliable combination of source code and compilers, would 
you please post this onto CCL so the entire community could benefit from 
your efforts,along with appropriate inks to the source and documentation.

Thanks for keeping this important code available on modern platforms,

Will

John McKelvey jmmckel=-=gmail.com wrote on 8/8/09 9:31 PM:
> Dear Folks,
>
> Thank all of you very much who have helped locate documentation for 
> ZINDO.  That is great.
>
> And thanks to all who volunteered information and even volunteered to 
> help with the code!
> It turns out that the g77+gcc compile problems and memory allocation 
> problems seem to have gone away on using gfortran+gcc, thanks Kevin 
> Gilbert at Serena Software..  We are not 100% out of the woods, but a 
> very large part of stuff is running OK.
>
> John
>
> -- 
> John McKelvey
> 10819 Middleford Pl
> Ft Wayne, IN 46818
> 260-489-2160
> jmmckel|,|gmail.com <mailto:jmmckel%7C,%7Cgmail.com>

-- 
------------------------------------------------------------------------
Dr. William F. Polik
Hofma Professor of Chemistry

Department of Chemistry
Hope College
35 East 12th Street
Holland, MI  49422-9000
USA

polik[-]hope.edu
http://www.chem.hope.edu/~polik <http://www.chem.hope.edu/%7Epolik>
tel: (616) 395-7639
fax: (616) 395-7118
------------------------------------------------------------------------

--------------050606080304040300020801
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<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
  <meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
  <title></title>
</head>
<body bgcolor="#ffffff" text="#000000">
John,<br>
<br>
When you have a reliable combination of source code and compilers,
would you please post this onto CCL so the entire community could
benefit from your efforts,along with appropriate inks to the source and
documentation.<br>
<br>
Thanks for keeping this important code available on modern platforms,<br>
<br>
Will<br>
<br>
John McKelvey jmmckel=-=gmail.com wrote on 8/8/09 9:31 PM:
<blockquote
 cite="mid:-id%233dr-39959-090808213855-7122-WHMdOwdiAMMuaDJQp+4Mzg[-]server.ccl.net"
 type="cite">Dear Folks,<br>
  <br>
Thank all of you very much who have helped locate documentation for
ZINDO.&nbsp; That is great.<br>
  <br>
And thanks to all who volunteered information and even volunteered to
help with the code!<br>
It turns out that the g77+gcc compile problems and memory allocation
problems seem to have gone away on using gfortran+gcc, thanks Kevin
Gilbert at Serena Software..&nbsp; We are not 100% out of the woods, but a
very large part of stuff is running OK.<br>
  <br>
John<br clear="all">
  <br>
-- <br>
John McKelvey<br>
10819 Middleford Pl<br>
Ft Wayne, IN 46818<br>
260-489-2160<br>
  <a moz-do-not-send="true" href="mailto:jmmckel%7C,%7Cgmail.com">jmmckel|,|gmail.com</a><br>
</blockquote>
<br>
<div class="moz-signature">-- <br>
<title></title>
<hr size="2" width="100%">Dr. William F. Polik<br>
Hofma Professor of Chemistry<br>
<br>
Department of Chemistry<br>
Hope College<br>
35 East 12th Street<br>
Holland, MI&nbsp; 49422-9000<br>
USA<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:polik[-]hope.edu">polik[-]hope.edu</a><br>
<a href="http://www.chem.hope.edu/%7Epolik">http://www.chem.hope.edu/~polik</a><br>
tel: (616) 395-7639<br>
fax: (616) 395-7118<br>
<hr size="2" width="100%">
</div>
</body>
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--------------050606080304040300020801--