From owner-chemistry@ccl.net Wed Sep  1 00:33:00 2010
From: "Arkadiusz Czader aczader*yahoo.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: ESP fitted partial charges for excited states
Message-Id: <-42659-100831233246-14528-phqL67u6Z5Jz/Q2lhyscVQ-x-server.ccl.net>
X-Original-From: "Arkadiusz   Czader" <aczader|a|yahoo.com>
Date: Tue, 31 Aug 2010 23:32:45 -0400


Sent to CCL by: "Arkadiusz   Czader" [aczader]_[yahoo.com]
I am trying to use NWCHEM electrostatic potential module to calculate the ESP fitted charges for an excited state, but I always end up with ground state partial charges. Does anybody know whether this is possible with NWCHEM?

Best regards,
Arek


From owner-chemistry@ccl.net Wed Sep  1 18:46:00 2010
From: "Deepangi Pandit deepangi.pandit###gmail.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Fasta of Proteins only from the PDB
Message-Id: <-42660-100901184452-15949-Mw+KlHeJCzABDgPI7JDWaQ:_:server.ccl.net>
X-Original-From: Deepangi Pandit <deepangi.pandit---gmail.com>
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Date: Wed, 1 Sep 2010 18:44:36 -0400
MIME-Version: 1.0


Sent to CCL by: Deepangi Pandit [deepangi.pandit]=[gmail.com]
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Hi All:
I would like to download protein sequences only from files containing
protein and DNA information from the PDB database. Right now, I can download
all files in the fasta file format but it has both protein and DNA
information. Is there a easy way or utility available to extract protein
only? I would like to do the same for DNA.

Thank you.

Deepa

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<div>Hi All:</div>
<div>I would like to download protein sequences only from files containing =
protein and DNA information from the PDB database. Right now, I can downloa=
d all files in the fasta file format but it has both protein and DNA inform=
ation. Is there a=A0easy way or utility available to extract protein only?=
=A0I would like to do the same for DNA.</div>

<div>=A0</div>
<div>Thank you.</div>
<div>=A0</div>
<div>Deepa</div>

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