From owner-chemistry@ccl.net Tue Feb 18 10:54:01 2020 From: "Radoslaw Kaminski rkaminski85-$-gmail.com" To: CCL Subject: CCL:G: Symmetry not kept in ONIOM optimisation in Gaussian Message-Id: <-53979-200218105234-7456-NjyXNhFisoZ4mj4bzaBm8w[#]server.ccl.net> X-Original-From: "Radoslaw Kaminski" Date: Tue, 18 Feb 2020 10:52:33 -0500 Sent to CCL by: "Radoslaw Kaminski" [rkaminski85 : gmail.com] Dear All, I have a question regarding the molecule optimisation in the QM/MM environment in GAUSSIAN. When we do a simple-molecule optimisation, for example: #N PBE1PBE/LanL2DZ Opt Int=UltraFine Symm(PG=CI) the program nicely keeps the symmetry according to our specification. However, when we then build a cluster of molecules around and perform the following: #N ONIOM(PBE1PBE/LanL2DZ:UFF)=EmbedCharge Opt Int=UltraFine Symm(PG=CI) the symmetry is not kept. The starting point is strictly according to the symmetry (in this case simple C_i). The zero optimisation point is even computed according to the symmetry, but later in the output one can see the point group symmetry drops down to C_1. Surprisingly, when optimising the singlet state the final result looks like C_i anyway. But the triplet state is very much deviated from C_i. Thus my questions: Is it possible to perform point-group optimisation in ONIOM in GAUSSIAN? Is yes, then how to do it properly? How to approach this problem generally? With many thanks for your help in advance. Regards, Radek Kaminski From owner-chemistry@ccl.net Tue Feb 18 20:04:00 2020 From: "=?UTF-8?Q?Bj=c3=b6rn_Sommer?= bjoern^cellmicrocosmos.org" To: CCL Subject: CCL: MolVA 2020 Deadline Extension (February 29th) - EuroVis 2020 Workshop on Molecular Graphics and Visual Analysis of Molecular Data Message-Id: <-53980-200218193020-14652-MRXDPSQ+It/LBVisNO1wyA-*-server.ccl.net> X-Original-From: =?UTF-8?Q?Bj=c3=b6rn_Sommer?= Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 19 Feb 2020 00:30:12 +0000 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Bj=c3=b6rn_Sommer?= [bjoern_+_cellmicrocosmos.org] Dear colleagues, We would like to inform you about the extended deadlineforfull papers as well as short papers to:************************************************************************ Workshop on Molecular Graphics and Visual Analysis of Molecular Data (co-located with EuroVis & Eurographics 2020), May 25th, 2020, Norrköping, Sweden Important Dates (NEW) ************************************************************************ Paper Submission Deadline:  February 29, 2020 Notification of Acceptance:     April 3, 2020 Camera-ready Deadline:        April 17, 2020 Workshop Date:                      May 25, 2020   Molecular visualization and graphics belong among the oldest branches of scientific visualization, which has been developing for over 50 years. Due to the continuous advances in both computational biology and computer graphics techniques, molecular graphics and visualization are very active areas of research. Not only the ever-increasing dataset sizes yield a constant challenge for visual analysis, but also new technologies like advances in web-based graphics or augmented and virtual reality open new possibilities. This half-day multidisciplinary workshop - which is held in conjunction with EuroVis for the third time and with Eurographics for the first time - brings together visualization and computer graphics researchers working with molecular data.   Whereas molecular graphics is an established topic for many years, the hybrid-dimensional visual analysis of molecular structures is still a quite new research field with a lot of potential. We would like to encourage submissions especially using new technologies, such as immersive analytics or ML-related approaches. We invite short papers as well as full papers (2-4 pages for short and up to 8 pages for full papers, both with an additional page reserved for references). All papers will undergo a single-stage, double-blind peer review process. Accepted papers will be published in the EG digital library. The workshop will be held in Norrköping, Sweden, May 25th, 2020, as part of EuroVis & Eurographics 2020.    Suggested topics include, but are not limited to: - Molecular Graphics & Rendering - Web-based Molecular Graphics & Visualization - Immersive Analytics approaches using, e.g., VR/AR technologies - Visual Analysis of Molecular Data (e.g., molecular structures, biological networks, and pathways, or omics data) - Visualization of Dynamic Molecular Data & Large Molecular Systems - Tools papers describing new molecular visualization tools or novel features in existing tools    More info: https://tinyurl.com/molva   Organizers and Contact ************************************************************************ - Jan Byska, Masaryk University, Czech Republic - Michael Krone, University of Tübingen, Germany - Bjorn Sommer, Royal College of Art, UK   If you have any questions, please contact us: mailto: molva.eurovis_._gmail.com     Submission ************************************************************************ Please submit your short and full papers via PCS (Deadline: February 29, 2020): https://new.precisionconference.com/(EuroVis & Eurographics 2020 MolVA Workshop)   Please follow the EG guidelines for writing the paper. You can find more info and templates in the links below. Web: https://tinyurl.com/molvaLaTeX template: https://tinyurl.com/MolVA2020-zip Best regards,    Jan Byška, Michael Krone, Bjorn Sommer    MolVA 2020 Organizing Committee