iMols is now a free clou= d platform for use by the scientific, academic and business community. iMols is the first cloud= platform specifically designed for drug discovery using the SaaS (=E2=80= =98Software as a Service=E2=80=99) approach.

We allow=C2=A0companies, universities and public and private res= earch=20 groups the possibility to access -at no cost- intensive data-processing=20 systems and cutting-edge scientific-technical software for drug=20 discovery. Thus, iMols opens the doors to browsing public libraries,=20 searching for proteins and molecules, predicting and grouping=20 activities, managing private libraries of chemical compounds and=20 proteins; profiling and virtual screening molecules in less than five=20 minutes, and sharing all information with the own research group, among=20 other functions.

The tool also allows running applications from anywhere and device=20 connected to the network, while ensuring a safe working environment by a strict limitation of services (allowing sharing information uploaded=20 and managed into the platform by team members only), a certified=20 infrastructure, and other security measures, such as encryption of all=20 data transfers.

iMols is based on SaaS approach, whereby the user can access the=20 applications hosted in the cloud=E2=80=93in an automated manner- according = to=20 specific needs, which allows scaling computational resources depending=20 upon the demand of the organization, and access a certain number of=20 computers and disk storage in minutes.

www.imols.com

PS: Sorry for the s= pam!!

--

= Melchor Sanchez-Martinez, PhD
Computational chemist
melchor_._mindthebyte.com

Mind the Byte, S.L.=20

Parc Cient=C3=ADfic de Barce= lona

C/Baldiri Reixac, 4-8=

08028 Barcelona

www.mindthebyte.com=C2=A0

Phone: +349340209= 38

Twitter: _._MindtheByte<= br>

--001a11352c86bc4b2a050f827224-- From owner-chemistry@ccl.net Fri Feb 20 11:02:01 2015 From: "Melchor Sanchez-Martinez melchor,+,mindthebyte.com" To: CCL Subject: CCL: iMOLS Message-Id: <-51053-150220052515-10229-6IPbG7VaWuM1awT/5ehUjA+/-server.ccl.net> X-Original-From: "Melchor Sanchez-Martinez" Date: Fri, 20 Feb 2015 05:25:14 -0500 Sent to CCL by: "Melchor Sanchez-Martinez" [melchor]|[mindthebyte.com] iMols is now a free cloud platform for use by the scientific, academic and business community. iMols is the first cloud platform specifically designed for drug discovery using the SaaS (Software as a Service) approach. We allow companies, universities and public and private research groups the possibility to access -at no cost- intensive data-processing systems and cutting-edge scientific-technical software for drug discovery. Thus, iMols opens the doors to browsing public libraries, searching for proteins and molecules, predicting and grouping activities, managing private libraries of chemical compounds and proteins; profiling and virtual screening molecules in less than five minutes, and sharing all information with the own research group, among other functions. The tool also allows running applications from anywhere and device connected to the network, while ensuring a safe working environment by a strict limitation of services (allowing sharing information uploaded and managed into the platform by team members only), a certified infrastructure, and other security measures, such as encryption of all data transfers. iMols is based on SaaS approach, whereby the user can access the applications hosted in the cloudin an automated manner- according to specific needs, which allows scaling computational resources depending upon the demand of the organization, and access a certain number of computers and disk storage in minutes. www.imols.com PS: Sorry for the spam!! -- Melchor Sanchez-Martinez, PhD Computational chemist melchor[A]mindthebyte.com Mind the Byte, S.L. Parc Cientfic de Barcelona C/Baldiri Reixac, 4-8 08028 Barcelona www.mindthebyte.com Phone: +34934020938 Twitter: [A]MindtheByte From owner-chemistry@ccl.net Fri Feb 20 11:37:01 2015 From: "Grigoriy Zhurko reg_zhurko%%chemcraftprog.com" To: CCL Subject: CCL:G: problems visualising the output files Message-Id: <-51054-150220063930-20830-BZ2PDxfzDubKuc1+M4m0qQ_._server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Date: Fri, 20 Feb 2015 14:39:33 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko!=!chemcraftprog.com]

Hello,

> Hi everyone

> I have run the optimization of a metal complex in Gaussian 09. Now

> when I open my output file in Chemcraft software, on the top-left

> corner it shows "Optimization (can't read properly)". I cannot understand why it shows that.

You should send this output file to our email, which is shown here:

http://www.chemcraftprog.com/contacts.html

> Moreover when I open the file in Chemissian software, divide the

> molecule into fragments and then analyze the molecular orbital

> composiitons from the fragments, they do not match with the

> graphical representation of the molecular orbital obtained from Chemcraft. For example:

This is strange. Try to extract the Cartesian coordinates from the output file and paste it into Chemcraft through the Clipboard (via Coord mode). Possibly you will get the match.

Grigoriy Zhurko, author of Chemcraft program.

From owner-chemistry@ccl.net Fri Feb 20 12:11:00 2015 From: "Paul Popelier pla|-|manchester.ac.uk" To: CCL Subject: CCL: QTAIM or else Message-Id: <-51055-150220104636-14814-n8wt7cEuNgfDMtna2vqdeQ=server.ccl.net> X-Original-From: "Paul Popelier" Date: Fri, 20 Feb 2015 10:46:35 -0500 Sent to CCL by: "Paul Popelier" [pla]^[manchester.ac.uk] Dear Lukman: I do not at all agree with the statement of Prof Grimme saying that "I don't think that QTAIM can give you a reasonable answer because its predictions are in serious disagreement with experimental data for a related case," This paper has been rebutted by Bader and also by myself in The QTAIM Perspective of Chemical Bonding , P.L.A. Popelier in The Nature of the Chemical Bond Revisited, Chapter 8, pp 271-308 (pp 1-38), Eds. G. Frenking and S. Shaik, Wiley-VCH, 2014. For your convenience let me quote a relevant passage from this Chapter: "Moreover, it should be emphasized that the German authors invoked the architecture of the MM3 force field in order to separate molecular potential energy into chemically meaningful parts. Of course, this is the wrong way around. Indeed, popular force fields such as AMBER (or MM3 for that matter) have little authority, if any, when it comes to partitioning energy in a physically rigorous manner [63, 64]. The right way around is to construct a rigorous force field from an actual quantum mechanical energy partitioning scheme. Pivotally, however, the German authors used the arbitrary energy partitioning that underpins MM3 to support their main argument of the repulsive nature of H...H interactions. There is another and, quite frankly, better route however. If one is happy with the main idea of topological partitioning, which is that of Quantum Chemical Topology (QCT), then one can trust IQA and proceed with it. The minimal quantity VAB xc that IQA offers provides a route to cut the vicious circle of interpreting bonding with schemes that impose bonding. Is it not safer to calculate a minimal and physically well-defined quantity and observe the bonding pattern it reveals rather than perpetuate primitive chemical intuition, by deciding a priori which interactions are bonds and which are not?" Finally, you may be interested in the very recent work of a fellow South-African Professor called Jan Dillen, who published a very interesting and, in my opnion, correct paper on the meaning of H...H BCPs. "Congested Molecules. Where is the Steric Repulsion? An Analysis of the Electron Density by the Method of Interacting Quantum Atoms" International Journal of Quantum Chemistry 2013, 113, 21432153 Again, this work disagrees with Grimme's view. Good luck with your research, Paul pla+*+manchester.ac.uk From owner-chemistry@ccl.net Fri Feb 20 14:10:01 2015 From: "Stefan Grimme grimme..thch.uni-bonn.de" To: CCL Subject: CCL: QTAIM or else Message-Id: <-51056-150220140729-15540-PvGgqO7L8yCUPoaohBCZ6g^server.ccl.net> X-Original-From: "Stefan Grimme" Date: Fri, 20 Feb 2015 14:07:28 -0500 Sent to CCL by: "Stefan Grimme" [grimme- -thch.uni-bonn.de] >I do not at all agree with the statement of Prof Grimme saying that >"I don't think that QTAIM can give you a reasonable answer because its >predictions are in serious disagreement with experimental data for a >related case," >This paper has been rebutted by Bader and also by myself in >The QTAIM Perspective of Chemical Bonding , P.L.A. Popelier in >The Nature of the Chemical Bond Revisited, Chapter 8, pp 271-308 (pp 1-38), >Eds. G. Frenking and S. Shaik, Wiley-VCH, 2014. >For your convenience let me quote a relevant passage from this Chapter: >"Moreover, it should be emphasized that the German authors invoked the >architecture of the MM3 force field in order to separate molecular potential energy into chemically meaningful parts." A force-field was merely used for further analysis but the main point of the paper, the EXPERIMENTALLY OBSERVED tiny splitting between the symmetric and anti-symmetric stretch C-D vibrations in dideutero-phenanthrene is not affected or related to its use. The strong interpretation of the QTAIM that energy local lowerings ("bonding") have a chemical meaning is falsified by the experiment in the original paper. According to to QTAIM one would expect a large splitting (of +/- sign depending if its repulsive or attractive) but practically nothing (about 10 cm^-1) is seen. I don't seen any reasonable rebuttal to this fact. As mentioned already in the original work, an energy lowering of 7-8 kcal/mol for this D...D interaction as predicted by QTAIM should lead to splittings on the order of hundreds of cm^-1. Cheers! Stefan