From owner-chemistry@ccl.net Thu Aug  9 17:07:01 2007
From: "John McKelvey jmmckel%%gmail.com" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL: Intel Quad-core performance
Message-Id: <-34904-070809162432-28210-Ufm1F5HKOx0D0MaBCE04uQ||server.ccl.net>
X-Original-From: "John McKelvey" <jmmckel[-]gmail.com>
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Sent to CCL by: "John McKelvey" [jmmckel]_[gmail.com]
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Folks,

Many thanks for the comments on this issue by Ross, Granovsky, and Weber.
Could we have more comments from these folks concerning cases where cpu
cycles dominate IO significantly?  If I understood the comments it would
seem that heavy in-core computations such as direct SCF and the like might
perform quite well, particularly for 4x1..  i.e. running 4 separate ab
initio or dft jobs.
I am not at all well informed about dual quad-core boards and memory
controllers and the impact on 8x1 cases.

Comments?

Cheers,

John McKelvey

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Folks,<br><br>Many thanks for the comments on this issue by Ross, Granovsky, and Weber.&nbsp; Could we have more comments from these folks concerning cases where cpu  cycles dominate IO significantly?&nbsp; If I understood the comments it would seem that heavy in-core computations such as direct SCF and the like might perform quite well, particularly for 4x1..&nbsp; 
i.e. running 4 separate ab initio or dft jobs.&nbsp; <br>I am not at all well informed about dual quad-core boards and memory controllers and the impact on 8x1 cases.<br><br>Comments?<br><br>Cheers,<br><br>John McKelvey<br>

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From owner-chemistry@ccl.net Thu Aug  9 20:44:01 2007
From: "Wenyong Tong wenyong_tong:+:yahoo.com" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: How to combine two PDB files
Message-Id: <-34905-070809150755-20227-gG2tyRiavE0YdQF3M/CbWw[-]server.ccl.net>
X-Original-From: Wenyong Tong <wenyong_tong#,#yahoo.com>
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Date: Thu, 9 Aug 2007 12:07:32 -0700 (PDT)
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Sent to CCL by: Wenyong Tong [wenyong_tong~~yahoo.com]

Hello, 

I have two pdb files: one is sugar produced by Leap;
another is lipid, and I used antechamber to get
.prepin and frocmod files. Both of them can be loaded
in xleap seperately.
 
I wonder how to combine these two PDB files and make a
single bond between them.

Thanks in advance

Wenyong


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