From owner-chemistry@ccl.net Fri May 10 05:41:01 2013 From: "Veronica Ferraresi Curotto veroferraresi++gmail.com" To: CCL Subject: CCL:G: electrostatic potential conflict Message-Id: <-48668-130510053511-9548-z0HdzuVLT87FZQucGvgtuw|-|server.ccl.net> X-Original-From: Veronica Ferraresi Curotto Content-Type: multipart/alternative; boundary=20cf307cfe9ab21c1704dc59e18d Date: Fri, 10 May 2013 06:34:23 -0300 MIME-Version: 1.0 Sent to CCL by: Veronica Ferraresi Curotto [veroferraresi/a\gmail.com] --20cf307cfe9ab21c1704dc59e18d Content-Type: text/plain; charset=ISO-8859-1 Do you see de value of the potential in molekel? I believe Molekel and GaussView use exactly opposite color codes. So what's blue in Gaussview, will be red in Molekel. 2013/5/9 AMAN Gill emmie.aulakh_._gmail.com > > Sent to CCL by: "AMAN Gill" [emmie.aulakh\a/gmail.com] > Hey everyone > I have been working with gaussian. I have optimized dimethyl sulfide using > Gaussian09. Gauss view indicates positive charge on S(+0.151) and the Hs > (+0.201). However the molecular electrostatic map (using MOLEKEL)indicates > negative electrostatic potential on Hs. Can anyone tell me why is this so?> > > --20cf307cfe9ab21c1704dc59e18d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Do you see de value of the= potential in molekel? I believe Molekel and GaussView use exactly opposite= color codes. So what's blue in Gaussview, will be red in Molekel.


2= 013/5/9 AMAN Gill emmie.aulakh_._gmail.com= <owner-chemistry###ccl.net>

Sent to CCL by: "AMAN =A0Gill" [emmie.aulakh\a/gmail.com]
Hey everyone
I have been working with gaussian. I have optimized dimethyl sulfide using<= br> Gaussian09. Gauss view indicates positive charge on S(+0.151) and the Hs (+0.201). However the molecular electrostatic map (using MOLEKEL)indicates<= br> negative electrostatic potential on Hs. Can anyone tell me why is this so?<= br>


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--20cf307cfe9ab21c1704dc59e18d-- From owner-chemistry@ccl.net Fri May 10 06:44:01 2013 From: "Goedele Roos groos(0)vub.ac.be" To: CCL Subject: CCL: scrf=(smd, dovacuum);scrf=(smd, solvent=water) results are identical! Message-Id: <-48669-130510064219-4350-phqL67u6Z5Jz/Q2lhyscVQ|*|server.ccl.net> X-Original-From: Goedele Roos Date: Fri, 10 May 2013 12:42:11 +0200 Sent to CCL by: Goedele Roos [groos]|[vub.ac.be] > Hi, scrf=(smd, >dovacuum) and scrf=(smd, solvent=water) are identical keyword options: solvent=water is the default, thus also in scrf=(smd, dovacuum) the solvent is water. with the scrf=(smd, dovacuum) keyword, you ask that in addition to the solvent calculation, also a gas phase calculation will be performed, Hope this helps, Goedele >Sent to CCL by: "Hanane Louanas" [hananelouanas .. yahoo.fr] >I perform two types of calculations on the same starting , with scrf=(smd, >dovacuum) and scrf=(smd, solvent=water) ,surprisingly! , all results of >structural and energtic delta are identical!! you opinion will be helpful. > >Best regards, >H.Louanas> > > > _____________________________ Goedele Roos, PhD Department of General Chemistry http://we.vub.ac.be/~algc/ VIB, Department of Structural Biology, Vrije Universiteit Brussel | http://www.structuralbiology.be/ Brussels Center for Redox Biology | http://redox.vub.ac.be/ Vrije Universiteit Brussel, Building G, room 10G714 Pleinlaan 2, 1050 Brussels,Belgium phone: +32 2 6293312 fax: +32 2 6293317 E-mail: groos|*|vub.ac.be From owner-chemistry@ccl.net Fri May 10 11:36:00 2013 From: "Alexander Kos isciencesearch- -akosgmbh.de" To: CCL Subject: CCL: iScienceSearch is a better way to search the Internet than Google! Message-Id: <-48670-130510075844-12071-CsH4m55u+UQcb7P3ZcTjkQ]_[server.ccl.net> X-Original-From: "Alexander Kos" Content-Language: de Content-Type: multipart/alternative; boundary="----=_NextPart_000_032D_01CE4D86.94AB8C30" Date: Fri, 10 May 2013 13:59:25 +0200 MIME-Version: 1.0 Sent to CCL by: "Alexander Kos" [isciencesearch(a)akosgmbh.de] This is a multipart message in MIME format. ------=_NextPart_000_032D_01CE4D86.94AB8C30 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleagues, =20 For the chemists iScienceSearch is a better way to search the Internet = than Google!=20 Some advantages: =B7 Concentrate on scientific text and data =96 we include = presently ca. 80 science related databases =B7 You don=92t drown in information =96 Google always gives a = multitude of links instead of a single database=20 =B7 You can search by chemical structure =B7 You can select profiles, i.e. search in open access journals =B7 The results can be sorted, grouped and filtered =20 iScienceSearch (http://isciencesearch.com/iss/default.aspx ) is = specifically designed to meet the information needs of chemists and biologist.=20 =20 The only requirements for running iScienceSearch are: You must allow Pop-up windows. You do this by either deactivating the = Pop-up Blocker, or temporarily allowing Pop-ups, or by allowing permanent = Pop-ups for the domain isciencesearch.com.=20 =20 Please try this version. =20 With best regards, The iScienceSearch development team, Hans-J=FCrgen Himmler and = Alexander Kos =20 Essential facts about iScienceSearch: =B7 For the biologist we have included the peptide search engine =93Proteax=94 from BioChemFusion.=20 =B7 The medicinal chemist can predict accurately biological = effects using =93PASS=94, and if you don=92t know the IUPAC name use = =93chemicalize=94.=20 =B7 Your search is automatically extended in the background. For instance if you search for =93Tamiflu=94, we also find the CAS Registry = Number, structure, and many more names like =93Oseltamivir=94. In the background = we make many more searches to give you a complete answer. =B7 iScienceSearch is a generic web application that supports = all major browsers on PC=92s, notebooks, netbooks and tablets such as the = iPad.=20 =B7 60% of all queries are structures. The remaining queries are = other structure identifiers, like name, CAS Registry Number, and other = numbers. A small portion are free text searches. We used a few free text questions = > from the CCL mailing list, and we searched in Google, and in iScienceSearch = using the literature profile. We found out there are some limits in text searching, since we cannot do a logical =93and=94 using our federated = search technology. The iScienceSearch profile =93Open Access=94 is a big help = for people who don=92t have access to a lot of online journals. Any result = leads only to texts that can be read in full.=20 =20 AKos Consulting & Solutions Deutschland GmbH (AKos GmbH) Dr. Alexander Kos Austr. 26 D-79585 Steinen Germany Phone: +49 7627 970068 Fax: +49 7627 970067=20 Mobile +49 171 526 9392 Skype: akosgmbh E-mail: software]_[akosgmbh.de Homepage: www.akosgmbh.de Registered at Amtsgericht Freiburg HRB 700872, Ust-ID DE253131617, = General Manager: Greta Auf der Maur, Alexander Kos Authorized agent for several software companies. =20 Can one search Google by chemical structure? No? iScienceSearch - The Internet Search Engine for Chemists can! =96 ( http://isciencesearch.com/iss/default.aspx )=20 =20 =20 =20 ------=_NextPart_000_032D_01CE4D86.94AB8C30 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Colleagues,

 

For = the chemists iScienceSearch is a better way to search the = Internet than Google!

Some = advantages:

=B7         = Concentrate on scientific text and data – we include = presently ca. 80 science related databases

=B7         = You don’t drown in informationGoogle always gives a multitude = of links instead of a single database

=B7         = You can search by chemical structure

=B7         = You can select profiles, i.e. search in open access = journals

=B7         = The results can be sorted, grouped and filtered

 

iScienceSearch (http://isciencesearch= .com/iss/default.aspx ) is specifically designed to meet the = information needs of chemists and biologist.

 

The only requirements for running = iScienceSearch  are:

You must allow = Pop-up windows. You do = this by either deactivating the Pop-up Blocker, or temporarily allowing = Pop-ups, or by allowing permanent Pop-ups for the domain = isciencesearch.com.

 

Please = try this version.

 

With = best regards,

The = iScienceSearch  development team, Hans-J=FCrgen Himmler and = Alexander Kos

 

Essential facts about = iScienceSearch:

=B7         = For the biologist we = have included the peptide search engine “Proteax” from BioChemFusion. =

=B7         = The medicinal chemist = can predict accurately biological effects using “PASS”, and if you don’t = know the IUPAC name use “chemicalize”.

=B7         = Your search is automatically extended in the = background. For instance if you search for “Tamiflu”, we = also find the CAS Registry Number, structure, and many more names like = “Oseltamivir”. In the background we make many more searches = to give you a complete answer.

=B7         = iScienceSearch is a generic web application that supports all = major browsers on PC’s, notebooks, netbooks and tablets such = as the iPad.

=B7         = 60% of all queries are structures. The = remaining queries are other structure identifiers, like name, CAS = Registry Number, and other numbers. A small portion are free text = searches. We used a few free text questions from the CCL mailing list, = and we searched in Google, and in iScienceSearch using the literature = profile. We found out there are some limits in text searching, since we = cannot do a logical “and” using our federated search = technology. The iScienceSearch profile “Open Access” is a = big help for people who don’t have access to a lot of online = journals. Any result leads only to texts that can be read in full. =

 

AKos = Consulting & Solutions Deutschland GmbH

(AKos = GmbH)

Dr. Alexander Kos

Austr. = 26

D-79585 Steinen

Germany

Phone: +49 7627 = 970068

Fax: +49 7627 970067

Mobile +49 171 526 = 9392

Skype: akosgmbh

E-mail: = software]_[akosgmbh.de

Homepage: = www.akosgmbh.de

Registered at Amtsgericht Freiburg HRB 700872, = Ust-ID DE253131617, General Manager: Greta Auf der Maur, Alexander = Kos

Authorized agent for several software = companies.

 

Can one search = Google by chemical structure?  No? iScienceSearch - The Internet = Search Engine for Chemists can! – (http://isciencesearch.com/iss/default.aspx )

 

 

 

------=_NextPart_000_032D_01CE4D86.94AB8C30-- From owner-chemistry@ccl.net Fri May 10 23:13:00 2013 From: "zborowsk#,#chemia.uj.edu.pl" To: CCL Subject: CCL: iScienceSearch is a better way to search the Internet than Google! Message-Id: <-48671-130510181529-18952-mECEtd1PPRgNec1/1COwSQ|server.ccl.net> X-Original-From: zborowsk]![chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Sat, 11 May 2013 00:15:21 +0200 MIME-Version: 1.0 Sent to CCL by: zborowsk|,|chemia.uj.edu.pl I see that are other "requirements" than pop-up ;-) Well, instead of your service google has one big advantage IT'S FREEEEEEEEEEE I think you should pay Jan for commercial promotion I hope you did it! > Dear Colleagues, > > > > For the chemists iScienceSearch is a better way to search the Internet > than > Google! > > Some advantages: > > · Concentrate on scientific text and data – we include presently > ca. > 80 science related databases > > · You don’t drown in information – Google always gives a multitude > of links instead of a single database > > · You can search by chemical structure > > · You can select profiles, i.e. search in open access journals > > · The results can be sorted, grouped and filtered > > > > iScienceSearch (http://isciencesearch.com/iss/default.aspx ) is > specifically > designed to meet the information needs of chemists and biologist. > > > > The only requirements for running iScienceSearch are: > > You must allow Pop-up windows. You do this by either deactivating the > Pop-up > Blocker, or temporarily allowing Pop-ups, or by allowing permanent Pop-ups > for the domain isciencesearch.com. > > > > Please try this version. > > > > With best regards, > > The iScienceSearch development team, Hans-Jürgen Himmler and Alexander > Kos > > > > Essential facts about iScienceSearch: > > · For the biologist we have included the peptide search engine > “Proteax” from BioChemFusion. > > · The medicinal chemist can predict accurately biological effects > using “PASS”, and if you don’t know the IUPAC name use “chemicalize”. > > · Your search is automatically extended in the background. For > instance if you search for “Tamiflu”, we also find the CAS Registry > Number, > structure, and many more names like “Oseltamivir”. In the background we > make > many more searches to give you a complete answer. > > · iScienceSearch is a generic web application that supports all > major browsers on PC’s, notebooks, netbooks and tablets such as the iPad. > > · 60% of all queries are structures. The remaining queries are > other > structure identifiers, like name, CAS Registry Number, and other numbers. > A > small portion are free text searches. We used a few free text questions > > from > the CCL mailing list, and we searched in Google, and in iScienceSearch > using > the literature profile. We found out there are some limits in text > searching, since we cannot do a logical “and” using our federated search > technology. The iScienceSearch profile “Open Access” is a big help for > people who don’t have access to a lot of online journals. Any result leads > only to texts that can be read in full. > > > > AKos Consulting & Solutions Deutschland GmbH > > (AKos GmbH) > > Dr. Alexander Kos > > Austr. 26 > > D-79585 Steinen > > Germany > > Phone: +49 7627 970068 > > Fax: +49 7627 970067 > > Mobile +49 171 526 9392 > > Skype: akosgmbh > > E-mail: software||akosgmbh.de > > Homepage: www.akosgmbh.de > > Registered at Amtsgericht Freiburg HRB 700872, Ust-ID DE253131617, General > Manager: Greta Auf der Maur, Alexander Kos > > Authorized agent for several software companies. > > > > Can one search Google by chemical structure? No? iScienceSearch - The > Internet Search Engine for Chemists can! – ( > > http://isciencesearch.com/iss/default.aspx ) > > > > > > > > -- https://www.youtube.com/watch?v=tKmW1cLzo8Q Krzysztof K. Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk : chemia.uj.edu.pl gg 3817259 skype kzys70 www.chemia.uj.edu.pl/~zborowsk