From owner-chemistry@ccl.net Tue Sep 5 01:30:01 2017 From: "Kshatresh Dutta Dubey kshatresh[-]gmail.com" To: CCL Subject: CCL: Help to get HARLEM or similar program for electron transfer Message-Id: <-52968-170905012916-19708-7bKW/FETwG0OukO47U+xBQ-*-server.ccl.net> X-Original-From: Kshatresh Dutta Dubey Content-Type: multipart/alternative; boundary="001a1143c1fcb9520a05586a8143" Date: Tue, 5 Sep 2017 08:29:09 +0300 MIME-Version: 1.0 Sent to CCL by: Kshatresh Dutta Dubey [kshatresh{}gmail.com] --001a1143c1fcb9520a05586a8143 Content-Type: text/plain; charset="UTF-8" Hi Jim, Thanks for the link. I have contacted Prof Kurnikova, and waiting for the reply. However, there is no mention of this program on above link. Thank you again and best regards Kshatresh On Tue, Sep 5, 2017 at 5:49 AM, Jim Kress jimkress35],[gmail.com < owner-chemistry{}ccl.net> wrote: > Did you try this: > > https://crete.chem.cmu.edu/index.php/contacts > > > > Jim > > > > *From:* owner-chemistry+jimkress35==gmail.com,+,ccl.net [mailto: > owner-chemistry+jimkress35==gmail.com,+,ccl.net] *On Behalf Of *Kshatresh > Dutta Dubey kshatresh]~[gmail.com > *Sent:* Monday, September 04, 2017 4:16 PM > *To:* Kress, Jim > *Subject:* CCL: Help to get HARLEM or similar program for electron > transfer > > > > Dear Users, > > > > In many of the articles related to biological electron transfer, I found > the citation of 'HARLEM' program (Kurnikov, I. V. HARLEM: > http://www.kurnikov.org/) for estimation of transfer integral. However, > this url is not found and I searched this program desperately on web but I > didn't get it. As per citations, this 'was' an open source program. > > I will highly appreciate if someone can suggest me/share me the link to > obtain this program. I will also appreciate any suggestion for a similar > program to calculate the ET rate in biological systems. > > > > Best regards > > Kshatresh > > > > > -- > > With best regards > > ************************************************************ > ************************************ > Kshatresh Dutta Dubey > > Post Doctoral Researcher, > > Lise Meitner Center for Computational Quantum Chemistry > Hebrew University of Jerusalem Israel > > Jerusalem, Israel > > -- With best regards ************************************************************************************************ Kshatresh Dutta Dubey Post Doctoral Researcher, Lise Meitner Center for Computational Quantum Chemistry Hebrew University of Jerusalem Israel Jerusalem, Israel --001a1143c1fcb9520a05586a8143 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi Jim,

Thanks for the link. I have con= tacted Prof Kurnikova, and waiting for the reply. However, there is no ment= ion of this program on above link.=C2=A0

Thank you= again and best regards
Kshatresh

On Tue, Sep 5, 2017 at 5:49 AM, Jim K= ress jimkress35],[gmail.com <owner-= chemistry{}ccl.net> wrote:
<= div lang=3D"EN-US" link=3D"blue" vlink=3D"purple">

Did you try this:

ht= tps://crete.chem.cmu.edu/index.php/contacts

=C2=A0

Jim=

=C2=A0

From: owner-chemistry+jimkress35=3D=3Dgmail.com,+,ccl.net [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com,+,ccl.net] On Behalf Of Kshatresh D= utta Dubey kshatresh]~[gmail= .com
Sent: Monday, September 04, 2017 4:16 PM
To: K= ress, Jim <jimkress35,+,= gmail.com>
Subject: CCL: Help to get HARLEM or similar pro= gram for electron transfer

=C2=A0

Dear Use= rs,

=C2=A0

In many of the articles related to biologic= al electron transfer, I found the citation of 'HARLEM' program (Kur= nikov, I. V. HARLEM: http://www.kurnikov.org/) =C2=A0for estimation of transfer integral. H= owever, this url is not found and I searched this program desperately on we= b but I didn't get it. As per citations, this 'was' an open sou= rce program.=C2=A0

=C2= =A0I will highly appreciate if someone can suggest me/share me the link to = obtain this program. I will also appreciate any suggestion for a similar pr= ogram to calculate the ET rate in biological systems.

=C2=A0

Best regards

Kshatresh


=C2=A0=

--

<= div>

With best regards

*************************************************= ***********************************************
Kshatresh Dutt= a Dubey

Post Doctoral Re= searcher,

Lise Meitner C= enter for Computational Quantum Chemistry
Hebrew University of Jerusalem= Israel

Jerusalem, Israel



--
Wit= h best regards
**************************************************= **********************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Comp= utational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel


--001a1143c1fcb9520a05586a8143-- From owner-chemistry@ccl.net Tue Sep 5 11:41:00 2017 From: "Geoffrey Hutchison geoff.hutchison#gmail.com" To: CCL Subject: CCL: Help to get HARLEM or similar program for electron transfer Message-Id: <-52969-170905111633-13722-GgaEPfyUgd//l1aefFUTag-*-server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 5 Sep 2017 11:16:25 -0400 Mime-Version: 1.0 (Mac OS X Mail 8.2 \(2104\)) Sent to CCL by: Geoffrey Hutchison [geoff.hutchison++gmail.com] > Thanks for the link. I have contacted Prof Kurnikova, and waiting for the reply. However, there is no mention of this program on above link. Sure. That’s because the link is to the website for Igor’s wife, Prof. Maria Kurnikova at Carnegie Mellon. She does different research and isn’t associated with IGOR. I sent a personal e-mail to Igor asking if he has a copy of Harlem and/or would be willing to post source code publicly. (I’m not 100% sure that it was open source - only that it was free.) I’ll follow up if/when I hear back. I run into him frequently at Pitt or CMU. I believe at this point, Igor does freelance comp chem consulting. Best regards, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh,pitt.edu web: http://hutchison.chem.pitt.edu/ From owner-chemistry@ccl.net Tue Sep 5 13:47:01 2017 From: "Kshatresh Dutta Dubey kshatresh()gmail.com" To: CCL Subject: CCL: Help to get HARLEM or similar program for electron transfer Message-Id: <-52970-170905134408-19766-1UidyRA/sBPQoQmJHSzGeA!A!server.ccl.net> X-Original-From: Kshatresh Dutta Dubey Content-Type: multipart/alternative; boundary="f403045d62bade74f5055874c55e" Date: Tue, 5 Sep 2017 20:44:01 +0300 MIME-Version: 1.0 Sent to CCL by: Kshatresh Dutta Dubey [kshatresh . gmail.com] --f403045d62bade74f5055874c55e Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Prof. Hutchison, Thank you very much for cooperation, I am very grateful to you for your efforts. Best regards Kshatresh On Tue, Sep 5, 2017 at 6:16 PM, Geoffrey Hutchison geoff.hutchison#gmail.co= m wrote: > > Sent to CCL by: Geoffrey Hutchison [geoff.hutchison++gmail.com] > > Thanks for the link. I have contacted Prof Kurnikova, and waiting for > the reply. However, there is no mention of this program on above link. > > > Sure. That=E2=80=99s because the link is to the website for Igor=E2=80=99= s wife, Prof. > Maria Kurnikova at Carnegie Mellon. She does different research and isn= =E2=80=99t > associated with IGOR. > > I sent a personal e-mail to Igor asking if he has a copy of Harlem and/or > would be willing to post source code publicly. (I=E2=80=99m not 100% sure= that it > was open source - only that it was free.) I=E2=80=99ll follow up if/when = I hear > back. I run into him frequently at Pitt or CMU. > > I believe at this point, Igor does freelance comp chem consulting. > > Best regards, > -Geoff > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geoffh*o*pitt.edu > web: http://hutchison.chem.pitt.edu/ > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 With best regards ***************************************************************************= ********************* Kshatresh Dutta Dubey Post Doctoral Researcher, Lise Meitner Center for Computational Quantum Chemistry Hebrew University of Jerusalem Israel Jerusalem, Israel --f403045d62bade74f5055874c55e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Prof.=C2=A0=C2=A0Hut= chison,

<= span style=3D"font-size:12.8px">Thank you very much for cooperation, I am v= ery grateful to you for your=C2=A0efforts.=C2=A0

Best regards
Kshatres= h

On Tue, Sep 5, 2017 at 6:16 PM, Geoffrey Hutchison geoff.hutchison#gmail.com <owner-chemistry^ccl.net&g= t; wrote:

Sent to CCL by: Geoffrey Hutchison [geoff.hutchison++gmail.com]
> Thanks for the link. I have contacted Prof Kurnikova,= and waiting for the reply. However, there is no mention of this program on= above link.


Sure. That=E2=80=99s because the link is to the website for Igor=E2= =80=99s wife, Prof. Maria Kurnikova at Carnegie Mellon. She does different = research and isn=E2=80=99t associated with IGOR.

I sent a personal e-mail to Igor asking if he has a copy of Harlem and/or w= ould be willing to post source code publicly. (I=E2=80=99m not 100% sure th= at it was open source - only that it was free.) I=E2=80=99ll follow up if/w= hen I hear back. I run into him frequently at Pitt or CMU.

I believe at this point, Igor does freelance comp chem consulting.

Best regards,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-= 0492
email: geoffh*o*pitt.edu
web: http://hutchison.chem.pitt.edu/



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--
With best regards
**********************= **************************************************************************<= br>Kshatresh Dutta Dubey
Post Doctoral Researcher,
= Lise Meitner Center for Computational Quantum Chemistry
Hebrew Universit= y of Jerusalem Israel
Jerusalem, Israel


--f403045d62bade74f5055874c55e--