From owner-chemistry@ccl.net Wed May 15 00:08:00 2013 From: "Wei Cai wcai|uncc.edu" To: CCL Subject: CCL: New Cambridge Book:Computational Methods for Electromagnetic Phenomena Message-Id: <-48684-130514224341-30958-1L5tyEvjIxRplCu0C92Fiw,server.ccl.net> X-Original-From: "Wei Cai" Date: Tue, 14 May 2013 22:43:40 -0400 Sent to CCL by: "Wei Cai" [wcai{}uncc.edu] Computational Methods for Electromagnetic Phenomena Electrostatics in Solvation, Scattering, and Electron Transport http://listserv.cup.org/t/129805/1441239/12669/0/ Wei Cai University of North Carolina, Charlotte 461 pp 44 b/w illus. 5 tables 2013/Hardback/978-1-107-02105-1/List Price: $130.00 "A well-written book which will be of use to a broad range of students and res earchers in applied mathematics, applied physics and engineering. It provides a clear presentation of many topics in computational electromagnetics and illustrates their importance in a distinctive and diverse set of applications." - Leslie Greengard, Professor of Mathematics and Computer Science, Courant Institute, New York University "This is an excellent book for one who wants to study and understand the relation ship between mathematical methods and the many different physical problems they can model and solve." - Weng Cho Chew, Y. T. Lo Chair Professor in Electrical and Computer Engineering, University of Illinois at Urbana-Champaign A unique and comprehensive graduate text and reference on numerical methods for electromagnetic phenomena, from atomistic to continuum scales, in biology, optical-to-microwaves, photonics, nanoelectronics, and plasmas. The state-of-the-art numerical methods described include: Statistical fluctuation formulae for the dielectric constant Particle-Mesh-Ewald, Fast-Multipole-Method and image-based reaction field method for long-range interactions High-order singular/hypersingular (Nystrm collocation/Galerkin) boundary and volume integral methods in layered media for PoissonBoltzmann electrostatics,electromagnetic wave scattering and electron density waves in quantum dots Absorbing and UPML boundary conditions High-order hierarchical Ndlec edge elements High-order discontinuous Galerkin (DG) and Yee finite difference time-domain methods Finite element and plane wave frequency-domain methods for periodic structures Generalized DG beam propagation method for optical waveguides NEGF(Non-equilibrium Green's function) and Wigner kinetic methods for quantum transport High-order WENO and Godunov and central schemes for hydrodynamic transport Vlasov-Fokker-Planck and PIC and constrained MHD transport in plasmas Wei Cai, Professor Dept of Math & Stat. UNC Charlotte wcai|-|uncc.edu www.math.uncc.edu/~wcai From owner-chemistry@ccl.net Wed May 15 04:56:00 2013 From: "Alina Ailla shamsa.pakistan,,yahoo.com" To: CCL Subject: CCL: Correlated electron hole pair diagrams Message-Id: <-48685-130515045326-22188-BjTGyYSKLE9EUAU4BZJBxQ||server.ccl.net> X-Original-From: "Alina Ailla" Date: Wed, 15 May 2013 04:53:25 -0400 Sent to CCL by: "Alina Ailla" [shamsa.pakistan|a|yahoo.com] Hello Everyone! Actually am looking for exact detailed procedure how to get " Correlated electron hole pair diagrams ". such as in following article: http://pubs.acs.org/doi/abs/10.1021/jp204593x. http://pubs.acs.org/doi/full/10.1021/ja073455y. Author mention that CEHPDs were generated with in-house programs written in Matlab (version 7.2), but i did not get, can any one explain how to get through it? thanks in advance for guidance. From owner-chemistry@ccl.net Wed May 15 08:42:00 2013 From: "tarzan p tarzan11_11===yahoo.com" To: CCL Subject: CCL: RMS deviation Message-Id: <-48686-130515084029-31249-r3mbaxFFHjL9cEAd5MxYFA(0)server.ccl.net> X-Original-From: "tarzan p" Date: Wed, 15 May 2013 08:40:28 -0400 Sent to CCL by: "tarzan p" [tarzan11_11###yahoo.com] Hi All.. I have generated about 320 isomers of a given molecule by randomly rotating along a couple of bonds and minimized them to find a probable global minimum. I found a couple of isomers which have more or less same energy (with a difference of <0.01 eV). Most probably a couple of isomers have converged to the same minimum. So how can i convince my self that the isomers are same or not ..? It might to tough for me to compare visually all the bond lengths and bond angles ..:( with best wishes From owner-chemistry@ccl.net Wed May 15 09:17:00 2013 From: "Johannes Hachmann jh_-_chemistry.harvard.edu" To: CCL Subject: CCL: RMS deviation Message-Id: <-48687-130515091244-11743-H8zwSEHiorl8bVIFdA2/7Q]_[server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 15 May 2013 09:12:34 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh^-^chemistry.harvard.edu] Hi Tarzan, The nuclear energy is usually a very sensitive diagnostic, which will be handy for a first elimination run. In a second step you could rotate the remaining candidates into a standard coordinate system (e.g., axis of inertia alignment; any quantum chemistry code will do this for you in the initial step), and - assuming that the order of the atoms is the same in all the isomers - you can then write a simple script which computes a distance metric (e.g., Euclidean distance RMSD) for pairs of Cartesian coordinates. Hope this helps. Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh==chemistry.harvard.edu-,-ccl.net [mailto:owner- > chemistry+jh==chemistry.harvard.edu-,-ccl.net] On Behalf Of tarzan p > tarzan11_11===yahoo.com > Sent: Wednesday, 15 May, 2013 08:40 > To: Hachmann, Johannes > Subject: CCL: RMS deviation > > > Sent to CCL by: "tarzan p" [tarzan11_11###yahoo.com] Hi All.. > I have generated about 320 isomers of a given molecule by randomly rotating > along a couple of bonds and minimized them to find a probable global > minimum. > I found a couple of isomers which have more or less same energy (with a > difference of <0.01 eV). Most probably a couple of isomers have converged to > the same minimum. > So how can i convince my self that the isomers are same or not ..? It might to > tough for me to compare visually all the bond lengths and bond angles ..:( > > with best wishesTo > recover the email address of the author of the message, please change the > strange characters on the top line to the -,- sign. You can also look up the X- > Original-From: line in the mail header. From owner-chemistry@ccl.net Wed May 15 09:52:00 2013 From: "Michel Petitjean petitjean.chiral^^^gmail.com" To: CCL Subject: CCL: RMS deviation Message-Id: <-48688-130515093445-27649-1ohQo01JTmYhSHkHdbE9Zw_+_server.ccl.net> X-Original-From: Michel Petitjean Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 15 May 2013 15:34:39 +0200 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral%gmail.com] Dear Tarzan, Please have a look at ARMS (http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html) In the output there is the size of the common 3D motif between two conformers of a molecule. If the number N12 of atoms of the common motif is equal to the number N of atoms of the molecule, then the two conformers are considered as being identical. Then you can run ARMS for several couples. Eventually generate the distances matrix (one element has the value 2*N-2*N12) then run a clustering procedure (e.g. see MCG on the same webpage). Best regards, Michel. 2013/5/15 tarzan p tarzan11_11===yahoo.com : > > Sent to CCL by: "tarzan p" [tarzan11_11###yahoo.com] > Hi All.. > I have generated about 320 isomers of a given molecule by randomly rotating > along a couple of bonds and minimized them to find a probable global minimum. > I found a couple of isomers which have more or less same energy (with a > difference of <0.01 eV). Most probably a couple of isomers have converged to > the same minimum. > So how can i convince my self that the isomers are same or not ..? It might to > tough for me to compare visually all the bond lengths and bond angles ..:( > > with best wishes > From owner-chemistry@ccl.net Wed May 15 13:24:00 2013 From: "Rebecca Ingle rebeccaingle*_*gmail.com" To: CCL Subject: CCL:G: Error in GetGes - G09 CASSCF Calculation Message-Id: <-48689-130515112611-19400-lDls7mi3bYSeIK4EXavV2A,+,server.ccl.net> X-Original-From: "Rebecca Ingle" Date: Wed, 15 May 2013 11:26:10 -0400 Sent to CCL by: "Rebecca Ingle" [rebeccaingle###gmail.com] Receive the following error: I have been trying to run some geometry optimisations and frequency calculations using Gaussian09 on a ground-state cation but keep receiving the following error: Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Error in GetGes, IURead= 1 INum= 526 IndMO= 0 NRI=1 NDimBl=1 MB= 138 NWrd= 0. Error termination via Lnk1e in /usr/local/g09/l401.exe at Wed May 15 15:43:49 2013. Job cpu time: 0 days 2 hours 35 minutes 30.9 seconds. File lengths (MBytes): RWF= 1299 Int= 0 D2E= 0 Chk= 26 Scr= 1 I have been using a single-point HF calculation to generate the orbitals, then trying to perform the CASSCF calculation with guess=(read,alter.) The calculation has worked for both the ground and first excited state of the neutral molecule but won't seem to for the cation. I've tried both ROHF and UHF guesses but have the same error with both. Could anyone provide some more information on what this error means and how to rectify it? Also, for unrestricted calculations with alpha and beta orbitals, what does Gaussian define as the active space? Thanks in advance, Rebecca Ingle From owner-chemistry@ccl.net Wed May 15 13:58:00 2013 From: "John Keller jwkeller#alaska.edu" To: CCL Subject: CCL: RMS deviation Message-Id: <-48690-130515115243-20889-Ii1/JNW9XCKJtAQwiGP20A-x-server.ccl.net> X-Original-From: John Keller Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 15 May 2013 07:52:32 -0800 Mime-Version: 1.0 (1.0) Sent to CCL by: John Keller [jwkeller_-_alaska.edu] Dear Tarzan Use a different method to optimize the similar isomer pairs. They should optimize to the same structure. Don't forget to actually examine the isomer pairs visually! John Keller Sent from my iPad On May 15, 2013, at 7:11 AM, "Michel Petitjean petitjean.chiral^^^gmail.com" wrote: > > Sent to CCL by: Michel Petitjean [petitjean.chiral%gmail.com] > Dear Tarzan, > > Please have a look at ARMS > (http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html) > In the output there is the size of the common 3D motif between two > conformers of a molecule. > If the number N12 of atoms of the common motif is equal to the number > N of atoms of the molecule, > then the two conformers are considered as being identical. > Then you can run ARMS for several couples. > Eventually generate the distances matrix > (one element has the value 2*N-2*N12) > then run a clustering procedure > (e.g. see MCG on the same webpage). > > Best regards, > Michel. > > > > > 2013/5/15 tarzan p tarzan11_11===yahoo.com : >> >> Sent to CCL by: "tarzan p" [tarzan11_11###yahoo.com] >> Hi All.. >> I have generated about 320 isomers of a given molecule by randomly rotating >> along a couple of bonds and minimized them to find a probable global minimum. >> I found a couple of isomers which have more or less same energy (with a >> difference of <0.01 eV). Most probably a couple of isomers have converged to >> the same minimum. >> So how can i convince my self that the isomers are same or not ..? It might to >> tough for me to compare visually all the bond lengths and bond angles ..:( >> >> with best wishes> > From owner-chemistry@ccl.net Wed May 15 15:58:01 2013 From: "Victor Rosas Garcia rosas.victor-,-gmail.com" To: CCL Subject: CCL: RMS deviation Message-Id: <-48691-130515155059-7980-TL7fmqAOlz/iGNJ0A+nVDw^-^server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=047d7ba9796aa47dbf04dcc71007 Date: Wed, 15 May 2013 14:50:42 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor]^[gmail.com] --047d7ba9796aa47dbf04dcc71007 Content-Type: text/plain; charset=ISO-8859-1 if you can export your structures to xyz or PDB format, you can use VMD to load all the structures at once, align them and calculate RMS deviation with respect to any of the structures. Hope this helps Victor 2013/5/15 John Keller jwkeller#alaska.edu > > Sent to CCL by: John Keller [jwkeller_-_alaska.edu] > Dear Tarzan > Use a different method to optimize the similar isomer pairs. They > should optimize to the same structure. Don't forget to actually > examine the isomer pairs visually! > John Keller > > > Sent from my iPad > > On May 15, 2013, at 7:11 AM, "Michel Petitjean > petitjean.chiral^^^gmail.com" wrote: > > > > > Sent to CCL by: Michel Petitjean [petitjean.chiral%gmail.com] > > Dear Tarzan, > > > > Please have a look at ARMS > > (http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html) > > In the output there is the size of the common 3D motif between two > > conformers of a molecule. > > If the number N12 of atoms of the common motif is equal to the number > > N of atoms of the molecule, > > then the two conformers are considered as being identical. > > Then you can run ARMS for several couples. > > Eventually generate the distances matrix > > (one element has the value 2*N-2*N12) > > then run a clustering procedure > > (e.g. see MCG on the same webpage). > > > > Best regards, > > Michel. > > > > > > > > > > 2013/5/15 tarzan p tarzan11_11===yahoo.com : > >> > >> Sent to CCL by: "tarzan p" [tarzan11_11###yahoo.com] > >> Hi All.. > >> I have generated about 320 isomers of a given molecule by randomly > rotating > >> along a couple of bonds and minimized them to find a probable global > minimum. > >> I found a couple of isomers which have more or less same energy (with a > >> difference of <0.01 eV). Most probably a couple of isomers have > converged to > >> the same minimum. > >> So how can i convince my self that the isomers are same or not ..? It > might to > >> tough for me to compare visually all the bond lengths and bond angles > ..:( > >> > >> with best wishes> > > --047d7ba9796aa47dbf04dcc71007 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
if you can export your structures to xyz or PDB = format, you can use VMD to load all the structures at once, align them and = calculate RMS deviation with respect to any of the structures.

Hope this helps

Victor

2013/5/15 John Keller jwkeller#alaska.edu <owner-chemistry.^-^.ccl.net>

Sent to CCL by: John Keller [jwkeller_-_alaska.edu]
Dear Tarzan
Use a different method to optimize the similar isomer pairs. They
should optimize to the same structure. =A0Don't forget to actually
examine the isomer pairs visually!
John Keller


Sent from my iPad

On May 15, 2013, at 7:11 AM, "Michel Petitjean
petitjean.chiral^^^gmail.com" <owner-chemistry__ccl.net> = wrote:

>
> Sent to CCL by: Michel Petitjean [petitjean.chiral%gmail.com]
> Dear Tarzan,
>
> Please have a look at ARMS
> (http://petitjeanmichel.free.fr/itoweb.petitjean.free= ware.html)
> In the output there is the size of the common 3D motif between two
> conformers of a molecule.
> If the number N12 of atoms of the common motif is equal to the number<= br> > N of atoms of the molecule,
> then the two conformers are considered as being identical.
> Then you can run ARMS for several couples.
> Eventually generate the distances matrix
> (one element has the value 2*N-2*N12)
> then run a clustering procedure
> (e.g. see MCG on the same webpage).
>
> Best regards,
> Michel.
>
>
>
>
> 2013/5/15 tarzan p tarzan11_11=3D=3D=3Dyahoo.com <owner-chemistry__ccl.net>:
>>
>> Sent to CCL by: "tarzan =A0p" [tarzan11_11###yahoo.com]
>> Hi All..
>> I have generated about 320 isomers of a given molecule by randomly= rotating
>> along a couple of bonds and minimized them to find a probable glob= al minimum.
>> I found a couple of isomers which have more or less same energy (w= ith a
>> difference of <0.01 eV). Most probably a couple of isomers have= converged to
>> the same minimum.
>> So how can i convince my self that the isomers are same or not ..?= It might to
>> tough for me to compare visually all the bond lengths and bond ang= les ..:(
>>
>> with best wishes>
>



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--047d7ba9796aa47dbf04dcc71007-- From owner-chemistry@ccl.net Wed May 15 16:49:00 2013 From: "RAMY EHAB romio.1001:yahoo.com" To: CCL Subject: CCL:G: Only for professionaal in using Cores ! Message-Id: <-48692-130515164123-4284-GaODOT5iCc3+Do2+mpOF1Q:server.ccl.net> X-Original-From: RAMY EHAB Content-Type: multipart/alternative; boundary="-1615118150-2144041068-1368650473=:28653" Date: Wed, 15 May 2013 13:41:13 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: RAMY EHAB [romio.1001^yahoo.com] ---1615118150-2144041068-1368650473=:28653 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable I have a Dell Workstation computer with 2 processors quad core 2 * 12 Mb ca= che .. how can i use the 8 cores in using gaussian09w as it is limited to 4 cores = ,and when i wrote #nproc=3D8 it gave me error ,,=A0 any solution to use the= 8 cores ? ---1615118150-2144041068-1368650473=:28653 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =
I have a Dell Workstation computer with 2 pro= cessors quad core 2 * 12 Mb cache ..

how can i use the 8 cores in us= ing gaussian09w as it is limited to 4 cores ,and when i wrote #nproc=3D8 it= gave me error ,,  any solution to use the 8 cores ?

---1615118150-2144041068-1368650473=:28653-- From owner-chemistry@ccl.net Wed May 15 17:46:00 2013 From: "Chang, Christopher Christopher.Chang#nrel.gov" To: CCL Subject: CCL: Correlated electron hole pair diagrams Message-Id: <-48693-130515135556-7603-3pQONdqB7N1etahMbeXfJw*|*server.ccl.net> X-Original-From: "Chang, Christopher" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 15 May 2013 11:55:50 -0600 MIME-Version: 1.0 Sent to CCL by: "Chang, Christopher" [Christopher.Chang ~ nrel.gov] Hi Alina-- The key formula for that calculation is provided as eq. 1 in Zojer, et al., J. Chem. Phys. 113: 10002-12 (2000). I did not do those calculations, but from what I see you'll need the AO coefficients for your reference wavefunction (C^{LCAO} in eq 1), and your CI coefficients for your excited configurations in the CI expansion (CI^j), for the excited state of interest. INDO/CIS uses a minimal basis, so for C/N/O you only have 2s and 3 X 2p AOs per atom. What gets calculated from that equation is a matrix with rows indexed by atomic orbitals q, and columns indexed by atomic orbitals r. To calculate the (q,r)th element, one sums over the excited configurations, and for each one take (term-by-term from eq. 1 in Zojer et al.) - The CI coefficient for that configuration - The AO coefficient for the qth AO in the source MO ("e-", in eq 1) - The AO coefficient for the rth AO in the target MO ("h+", in eq 1) - The AO coefficient for the qth AO in the target MO - The AO coefficient for the rth AO in the source MO and manipulate them as shown in that equation. I believe that assuming the AOs (q,r) are ordered by the atom they are on (atom 1 s, atom 1 px, ... atom 2 s, atom 2 px, ... atom N pz), you should get the diagrams you're looking for. Erkan Kose was the person who actually calculated those in the second paper you cited; he's now at North Dakota State University (http://www.ndsu.edu/chemistry/people/faculty/kose.html), and is almost certainly in possession of the MATLAB scripts referenced. Scripting the analysis up shouldn't be too hard either, if you're comfortable with a language like Python. Cheers, Chris -----Original Message----- > From: owner-chemistry+christopher.chang==nrel.gov%%ccl.net [mailto:owner-chemistry+christopher.chang==nrel.gov%%ccl.net] On Behalf Of Alina Ailla shamsa.pakistan,,yahoo.com Sent: Wednesday, May 15, 2013 2:53 AM To: Chang, Christopher Subject: CCL: Correlated electron hole pair diagrams Sent to CCL by: "Alina Ailla" [shamsa.pakistan|a|yahoo.com] Hello Everyone! Actually am looking for exact detailed procedure how to get " Correlated electron hole pair diagrams ". such as in following article: http://pubs.acs.org/doi/abs/10.1021/jp204593x. http://pubs.acs.org/doi/full/10.1021/ja073455y. Author mention that CEHPDs were generated with in-house programs written in Matlab (version 7.2), but i did not get, can any one explain how to get through it? thanks in advance for guidance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed May 15 22:18:00 2013 From: "zhoujinming zhou_jim!=!hotmail.com" To: CCL Subject: CCL: in silico biotargets fishing - reverse screening Message-Id: <-48694-130515051541-30565-hQOAJPSd+xab0mRiWrG56A]~[server.ccl.net> X-Original-From: zhoujinming Content-Type: multipart/alternative; boundary="_297e25f3-2c6e-4eea-9917-67740a607e20_" Date: Wed, 15 May 2013 09:15:35 +0000 MIME-Version: 1.0 Sent to CCL by: zhoujinming [zhou_jim{}hotmail.com] --_297e25f3-2c6e-4eea-9917-67740a607e20_ Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: base64 RGVhciBDQ0xlcg0KIA0KRG9lcyBzb21lIGhhdmUgdGhlIGZyZWUgc2NyaXB0IGZvciBjb21wb3Vu ZCBzaW1pbGFyaXR5IGNvbXBhcmlzb24gdXNpbmcgU01JTEVTIGZvcm1hdCwgdGhlIG9uZSB3aXRo IEphdmEgc2hvdWxkIGJlIGJldHRlci4gIFBsZWFzZSBnaXZlIHNvbWUgYWR2aWNlLg0KIA0KTWFu eSBUaGFua3MuDQogDQpKaW5NSU5HDQogDQoNCgoKCg0KDQogCQkgCSAgIAkJICA= --_297e25f3-2c6e-4eea-9917-67740a607e20_ Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: base64 PGh0bWw+DQo8aGVhZD4NCjxzdHlsZT48IS0tDQouaG1tZXNzYWdlIFANCnsNCm1hcmdpbjowcHg7 DQpwYWRkaW5nOjBweA0KfQ0KYm9keS5obW1lc3NhZ2UNCnsNCmZvbnQtc2l6ZTogMTJwdDsNCmZv bnQtZmFtaWx5Os6iyO3RxbraDQp9DQotLT48L3N0eWxlPjwvaGVhZD4NCjxib2R5IGNsYXNzPSdo bW1lc3NhZ2UnPjxkaXYgZGlyPSdsdHInPkRlYXIgQ0NMZXI8QlI+Jm5ic3A7PEJSPkRvZXMgc29t ZSBoYXZlIHRoZSBmcmVlIHNjcmlwdCBmb3IgY29tcG91bmQgc2ltaWxhcml0eSBjb21wYXJpc29u IHVzaW5nIFNNSUxFUyBmb3JtYXQsIHRoZSBvbmUgd2l0aCBKYXZhIHNob3VsZCBiZSBiZXR0ZXIu Jm5ic3A7IFBsZWFzZSBnaXZlIHNvbWUgYWR2aWNlLjxCUj4mbmJzcDs8QlI+TWFueSBUaGFua3Mu PEJSPiZuYnNwOzxCUj5KaW5NSU5HPEJSPiZuYnNwOzxCUj48YnI+CgoKPGJyPjxCUj4gCQkgCSAg IAkJICA8L2Rpdj48L2JvZHk+DQo8L2h0bWw+ --_297e25f3-2c6e-4eea-9917-67740a607e20_-- From owner-chemistry@ccl.net Wed May 15 22:53:00 2013 From: "zhoujinming zhou_jim#hotmail.com" To: CCL Subject: CCL: compound similarity comparison Message-Id: <-48695-130515213616-10510-6gpIHVizq3OVeiXPdN9D2Q[A]server.ccl.net> X-Original-From: zhoujinming Content-Type: multipart/alternative; boundary="_f8c0631e-fd47-420b-b5e9-d58d87e6d0ad_" Date: Thu, 16 May 2013 01:36:09 +0000 MIME-Version: 1.0 Sent to CCL by: zhoujinming [zhou_jim[A]hotmail.com] --_f8c0631e-fd47-420b-b5e9-d58d87e6d0ad_ Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: base64 RGVhciBDQ0xlcg0KIA0KRG9lcyBzb21lIGhhdmUgdGhlIGZyZWUgc2NyaXB0IGZvciBjb21wb3Vu ZCBzaW1pbGFyaXR5IGNvbXBhcmlzb24gdXNpbmcgU01JTEVTIGZvcm1hdCwgdGhlIG9uZSB1c2lu ZyBKYXZhIGxhbmd1YWdlIHNob3VsZCBiZSBiZXR0ZXIuICBQbGVhc2UgZ2l2ZSBzb21lIGFkdmlj ZS4NCiANCk1hbnkgVGhhbmtzLg0KIA0KSmluTUlORw0KDQogCQkgCSAgIAkJICA= --_f8c0631e-fd47-420b-b5e9-d58d87e6d0ad_ Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: base64 PGh0bWw+DQo8aGVhZD4NCjxzdHlsZT48IS0tDQouaG1tZXNzYWdlIFANCnsNCm1hcmdpbjowcHg7 DQpwYWRkaW5nOjBweA0KfQ0KYm9keS5obW1lc3NhZ2UNCnsNCmZvbnQtc2l6ZTogMTJwdDsNCmZv bnQtZmFtaWx5Os6iyO3RxbraDQp9DQotLT48L3N0eWxlPjwvaGVhZD4NCjxib2R5IGNsYXNzPSdo bW1lc3NhZ2UnPjxkaXYgZGlyPSdsdHInPjxzcGFuIGRpcj0ibHRyIj5EZWFyIENDTGVyPGJyPiA8 YnI+RG9lcyBzb21lIGhhdmUgdGhlIGZyZWUgc2NyaXB0IGZvciBjb21wb3VuZCBzaW1pbGFyaXR5 IGNvbXBhcmlzb24gdXNpbmcgU01JTEVTIGZvcm1hdCwgdGhlIG9uZSZuYnNwO3VzaW5nIEphdmEg bGFuZ3VhZ2Ugc2hvdWxkIGJlIGJldHRlci4gIFBsZWFzZSBnaXZlIHNvbWUgYWR2aWNlLjxicj4g PGJyPk1hbnkgVGhhbmtzLjxicj4gPGJyPkppbk1JTkc8YnI+PC9zcGFuPjxCUj4gCQkgCSAgIAkJ ICA8L2Rpdj48L2JvZHk+DQo8L2h0bWw+ --_f8c0631e-fd47-420b-b5e9-d58d87e6d0ad_--