From owner-chemistry@ccl.net Sat Jun 1 07:39:00 2013 From: "false drpasikonik]*[yahoo.com" To: CCL Subject: CCL: HIV structure cracked using GPU-based simulations Message-Id: <-48759-130601040737-12739-wfj7sD7Fi0lDGmsq44M44g%server.ccl.net> X-Original-From: false Content-Type: multipart/alternative; boundary="-1310913832-617850191-1370074051=:66250" Date: Sat, 1 Jun 2013 01:07:31 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: false [drpasikonik[*]yahoo.com] ---1310913832-617850191-1370074051=:66250 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =A0=0A??=0AHave you got any question, or this is just a persistent promotio= n????=0A=A0=0A> =0A> Sent to CCL by: "Devang=A0 Sachdev" [dsachdev-*-nvidia= .com]=0A> With role of simulations constantly questioned, by decoding the H= IV capsid=0A> structure using NAMD on=0A> GPUs, researchers from UIUC have = once again proven their value in making=0A> groundbreaking=0A> discoveries.= =0A> =0A> Congratulations to Juan R. Perilla and Klaus Shulten on the Natur= e Journal=0A> cover story and this=0A> remarkable achievement for computati= onal chemistry community.=0A> =0A> Here is a link to the story in case you = missed it on your news feed.=0A> http://goo.gl/d5eUh=0A> =0A> Thanks=0A> De= vang Sachdev=0A> www.linkedin.com/in/devangsachdev/=0A> =0A> =0A> =0A> -=3D= This is automatically added to each message by the mailing script =3D-=0A>== =0A=0A>==0A> =0A> E-mail to s= ubscribers: CHEMISTRY:-:ccl.net or use:=0A>=A0=A0=A0=A0=A0=A0 http://www.ccl.= net/cgi-bin/ccl/send_ccl_message=0A> =0A> E-mail to administrators: CHEMIST= RY-REQUEST:-:ccl.net or use=0A>=A0=A0=A0=A0=A0=A0 http://www.ccl.net/cgi-bin/= ccl/send_ccl_message=0A> =0A> Subscribe/Unsubscribe:=0A>=A0=A0=A0=A0=A0=A0 ==0A> =0A> Before posting, check= wait time at: http://www.ccl.net/=0A> =0A> Job: http://www.ccl.net/jobs=0A== =0A> =0A> Search Messages: http://www.ccl.net/chemistry/searchccl/index.sht= ml=0A> =0A=0A>=A0= =A0=A0=A0=A0=A0=0A> =0A> RTFI: http://www.c= cl.net/chemistry/aboutccl/instructions/=0A> =0A> =0A ---1310913832-617850191-1370074051=:66250 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
 
??
Have you got any question, or this is just a persistent promo= tion????
 
>
> Sent to CCL by: "Devang&n= bsp; Sachdev" [dsachdev-*-nvidia.com]
> With role of simulations cons= tantly questioned, by decoding the HIV capsid
> structure using NAMD = on
> GPUs, researchers from UIUC have once again proven their value i= n making
> groundbreaking
> discoveries.
>
> Congr= atulations to Juan R. Perilla and Klaus Shulten on the Nature Journal
&g= t; cover story and this
> remarkable achievement for computational ch= emistry community.
>
> Here is a link to the story in case you= missed it on your news feed.
> http:= //goo.gl/d5eUh
>
> Thanks
> Devang Sachdev
> www.= linkedin.com/in/devangsachdev/
>
>
>
> -=3D = This is automatically added to each message by the mailing script =3D-
&= gt; To recover the email address of the author of the message, please chang= e
> the strange characters on the top line to the :-: sign. You can als= o
>
> > E-mail to subscribers: CHEMISTRY= :-:ccl.net or use:
>       http://www.ccl.net/cgi-bi= n/ccl/send_ccl_message
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> E-mail to administrators: CHEMISTRY-REQUEST:-:ccl.net or us= e
>       http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message
>
> Subscribe/Unsubscribe:<= br>>       http://www.ccl.net/chemistry/sub_unsub.shtml<= br>>
> Before posting, check wait time at: http://www.ccl.net/
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---1310913832-617850191-1370074051=:66250-- From owner-chemistry@ccl.net Sat Jun 1 08:14:00 2013 From: "Jan Jensen jhjensen^_^chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: May issue Message-Id: <-48760-130601042330-13664-kepWK1I8SItPhOMRcYy/YA a server.ccl.net> X-Original-From: "Jan Jensen" Date: Sat, 1 Jun 2013 04:23:23 -0400 Sent to CCL by: "Jan Jensen" [jhjensen*o*chem.ku.dk] The May issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2013_05_01_archive.html CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here. Table of content for this issue features contributions from CCH editors Steven Bachrach, Dan Gezelter, and Jan Jensen: Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the Gold Standard, CCSD(T) at the Complete Basis Set Limit? http://www.compchemhighlights.org/2013/05/describing-noncovalent-interactions.html The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? http://www.compchemhighlights.org/2013/05/the-optical-rotation-of-methyloxirane.html Corrected small basis set Hartree-Fock method for large systems http://www.compchemhighlights.org/2013/05/corrected-small-basis-set-hartree-fock.html The solution to the challenge in "Time-Reversible Random Number Generators" by Wm. G. Hoover and Carol G. Hoover http://www.compchemhighlights.org/2013/05/the-solution-to-challenge-in-time.html Interested in more? There are many ways to subscribe to CCH updates. http://www.compchemhighlights.org/p/get-cch-updates.html From owner-chemistry@ccl.net Sat Jun 1 08:48:00 2013 From: "RAMY EHAB romio.1001]-[yahoo.com" To: CCL Subject: CCL: Cam-b3lyb Homo and Lumo Message-Id: <-48761-130601080158-3662-7a0D/VPM4U0+dYdxpSCKCg-$-server.ccl.net> X-Original-From: RAMY EHAB Content-Type: multipart/alternative; boundary="-827237569-1499981989-1370088111=:52224" Date: Sat, 1 Jun 2013 05:01:51 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: RAMY EHAB [romio.1001+*+yahoo.com] ---827237569-1499981989-1370088111=:52224 Content-Type: text/plain; charset=us-ascii How to generate Homo and Lumo molecular orbitals in the Ground-State using DFT method and Cam-B3lyb with basis set 6-31+(d,p) ? ---827237569-1499981989-1370088111=:52224 Content-Type: text/html; charset=us-ascii
How to generate Homo and Lumo molecular orbitals in the Ground-State using DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?


---827237569-1499981989-1370088111=:52224-- From owner-chemistry@ccl.net Sat Jun 1 10:34:00 2013 From: "Errol Lewars elewars###trentu.ca" To: CCL Subject: CCL: Running IRC calculations Message-Id: <-48762-130601101847-26509-9+rz332vcV2axh6m+/ftOw|-|server.ccl.net> X-Original-From: Errol Lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 01 Jun 2013 10:19:33 -0400 MIME-Version: 1.0 Sent to CCL by: Errol Lewars [elewars**trentu.ca] 2013 June 01 This would be the case if you have a degenerate reaction, with a transition state linking identical species (arbitrarily called reactant and product). An example is a TS for flipping between enantiomeric conformers, like the gauche-butane isomers. E. Lewars == Ayyaz Mahmood ayyazcmc*gmail.com wrote: > Sent to CCL by: "Ayyaz Mahmood" [ayyazcmc-*-gmail.com] > Hi everyone, While running IRC calculation, both forward and reverse calculation go to the same direction (i.e product) I tried running simple IRC without adding keyword, reverse or forward but the both ends of the curve gave the product. Anyone can please help me here, Thanking in anticipation.> > From owner-chemistry@ccl.net Sat Jun 1 14:21:00 2013 From: "Partha Sengupta anapspsmo**gmail.com" To: CCL Subject: CCL: Density spin plot Message-Id: <-48763-130601140604-19932-DxdKPOLl1d7iGEkkLkiDbw-*-server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=047d7b111f216c03da04de1b95d3 Date: Sat, 1 Jun 2013 23:35:59 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo,+,gmail.com] --047d7b111f216c03da04de1b95d3 Content-Type: text/plain; charset=ISO-8859-1 Does any one help me to draw the density spin map for a radical system using Gaussview 5.0. Thanking in anticipation. -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --047d7b111f216c03da04de1b95d3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Does any one help me to draw the density spin map for a ra= dical system using Gaussview 5.0.
=A0Thanking in anticipation.


--
Dr. Partha Sarathi Sengupta
Associate Profes= sor
Vivekananda Mahavidyalaya, Burdwan
--047d7b111f216c03da04de1b95d3-- From owner-chemistry@ccl.net Sat Jun 1 15:42:00 2013 From: "Close, David M. CLOSED_-_mail.etsu.edu" To: CCL Subject: CCL: Density spin plot Message-Id: <-48764-130601154117-8940-af2QHl5My/Co8vNXzGQpcA^server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_1F341F08F02C5D4B85F99C578AC133990A8A27ACetsumd1etsuedu_" Date: Sat, 1 Jun 2013 19:41:09 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED]|[mail.etsu.edu] --_000_1F341F08F02C5D4B85F99C578AC133990A8A27ACetsumd1etsuedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable First generate the formatted check file with formchk. Then generate the cu= be file with cubegen 0 spin formchkfile cubegenfile. > From: owner-chemistry+closed=3D=3Detsu.edu:+:ccl.net [mailto:owner-chemistry+= closed=3D=3Detsu.edu:+:ccl.net] On Behalf Of Partha Sengupta anapspsmo**gmail= .com Sent: Saturday, June 01, 2013 2:06 PM To: Close, David M. Subject: CCL: Density spin plot Does any one help me to draw the density spin map for a radical system usin= g Gaussview 5.0. Thanking in anticipation. -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --_000_1F341F08F02C5D4B85F99C578AC133990A8A27ACetsumd1etsuedu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

First generate the format= ted check file with formchk.  Then generate the cube file with cubegen= 0 spin formchkfile cubegenfile.

 <= /p>

From: owner-ch= emistry+closed=3D=3Detsu.edu:+:ccl.net [mailto:owner-chemistry+closed= =3D=3Detsu.edu:+:ccl.net] On Behalf Of Partha Sengupta anapspsmo**gmail.com
Sent: Saturday, June 01, 2013 2:06 PM
To: Close, David M.
Subject: CCL: Density spin plot

 

Does any one help me to draw the density spin map fo= r a radical system using Gaussview 5.0.
 Thanking in anticipation.


--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

--_000_1F341F08F02C5D4B85F99C578AC133990A8A27ACetsumd1etsuedu_--