From owner-chemistry@ccl.net Sat Nov 29 07:33:01 2008
From: "Leila Ramin lram5228:-:usyd.edu.au" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: Ewald sum
Message-Id: <-38196-081129073144-30194-hfBV1KiH3E5K9OynkLbKbg[*]server.ccl.net>
X-Original-From: "Leila  Ramin" <lram5228]*[usyd.edu.au>
Date: Sat, 29 Nov 2008 07:31:40 -0500


Sent to CCL by: "Leila  Ramin" [lram5228,usyd.edu.au]
Dear all,
 
Can you please advise me in the Ewald sum method, in the loop over all K vectors K=2*PI(kx/L,ky/L,kz/L)
why kx ranges over the values 0 to kmax only while ky and kz ranges over -Kmax,Kmax?
also can you give an example of the value of charges of an ion in unitless system? 

Kind Regards
Leyla Ramin


From owner-chemistry@ccl.net Sat Nov 29 10:05:00 2008
From: "Jamie Platts Platts.:.cardiff.ac.uk" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: Counterpoise correction with Dalton 2.0
Message-Id: <-38197-081128103648-9931-Jfy4fiweqo+jfho+dqgbsw:-:server.ccl.net>
X-Original-From: Jamie Platts <Platts/a\cardiff.ac.uk>
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Date: Fri, 28 Nov 2008 14:47:13 +0000
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Sent to CCL by: Jamie Platts [Platts(-)cardiff.ac.uk]

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Dear CCL

Does anyone know if it is possible to carry out counterpoise calculations 
(eg with ghost atoms) within Dalton 2.0 ? Any pointers would be welcome, 
as I cannot find any mention of this in the manual.

Thanks in advance,
Jamie
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<br><font size=2 face="sans-serif">Dear CCL</font>
<br>
<br><font size=2 face="sans-serif">Does anyone know if it is possible to
carry out counterpoise calculations </font>
<br><font size=2 face="sans-serif">(eg with ghost atoms) within Dalton
2.0 ? Any pointers would be welcome, </font>
<br><font size=2 face="sans-serif">as I cannot find any mention of this
in the manual.</font>
<br>
<br><font size=2 face="sans-serif">Thanks in advance,</font>
<br><font size=2 face="sans-serif">Jamie</font>
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From owner-chemistry@ccl.net Sat Nov 29 18:55:00 2008
From: "Anuradha Mittal amitta2.|,|.uic.edu" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: OPLS parameters from Jorgensen
Message-Id: <-38198-081129185316-13588-mgfQJZeoUjsSUoyFrqy1hw|,|server.ccl.net>
X-Original-From: "Anuradha Mittal" <amitta2##uic.edu>
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Date: Sat, 29 Nov 2008 17:53:05 -0600
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Sent to CCL by: "Anuradha Mittal" [amitta2]-[uic.edu]
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Hi all,

Are pepz database files (developed by Jorgensen) that contain OPLS
parameters for amino acids available for download anywhere?

Thanks
Anu

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<br>Hi all,<br><br>Are pepz database files (developed by Jorgensen) that contain OPLS parameters for amino acids available for download anywhere?<br><br>Thanks<br>Anu<br>

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From owner-chemistry@ccl.net Sat Nov 29 19:44:00 2008
From: "Daniel Jana dfjana#%#gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: Counterpoise correction with Dalton 2.0
Message-Id: <-38199-081129192321-28397-SlGYGGzN40/oWCtOOtG77g{}server.ccl.net>
X-Original-From: Daniel Jana <dfjana%%gmail.com>
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Date: Sun, 30 Nov 2008 01:23:05 +0100
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Sent to CCL by: Daniel Jana [dfjana[a]gmail.com]
Hello Jamie,

Jamie Platts Platts.:.cardiff.ac.uk wrote:
> Does anyone know if it is possible to carry out counterpoise calculations
> (eg with ghost atoms) within Dalton 2.0 ? Any pointers would be welcome,
> as I cannot find any mention of this in the manual.

Although I've never done it, I've read in the Dalton mailing list it's 
possible.
According to what was described there, the best way to do it is, after 
the first calculation (with the two molecules, fragments, whatever) you 
get the DALTON.BAS from the tar.gz file. That file can be used as a mol 
file but, unlike your first file it has the basis sets used in the 
previous calculation directly in the file (it starts with INTGRL instead 
of BASIS).
If you go down to the atoms you want to transform into ghosts and change 
their charge to 0 and leave everything else the same you should get what 
you want.

Best regards,
Daniel Jana