From owner-chemistry@ccl.net Mon Jul 18 10:28:01 2016 From: "Giuseppe Mallia g.mallia*o*imperial.ac.uk" To: CCL Subject: CCL: MSSC2016 - Ab initio Modelling in Solid State Chemistry / London Message-Id: <-52307-160717161744-2922-NjblqZL+k7zjQU36+ZF/sA ~ server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Sun, 17 Jul 2016 16:17:43 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia(~)imperial.ac.uk] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ==> MSSC2016 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL http://www.imperial.ac.uk/mssc2016 London (UK), September 19-23, 2016 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2016 Ab initio Modelling in Solid State Chemistry http://www.imperial.ac.uk/mssc2016 London Edition (New Users): London (UK), 19 - 23 September 2016 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2016 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. Registration is open. Deadline for payment of early bird fees: Monday 25th July Deadline for payment of standard fees: Wednesday 31st August ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Mon Jul 18 17:11:01 2016 From: "Elaine Meng meng]![cgl.ucsf.edu" To: CCL Subject: CCL: new release of UCSF Chimera Message-Id: <-52308-160718162837-11073-uW8tJsodiG5mKwm9lWnHFA*server.ccl.net> X-Original-From: "Elaine Meng" Date: Mon, 18 Jul 2016 16:28:35 -0400 Sent to CCL by: "Elaine Meng" [meng],[cgl.ucsf.edu] Hello everybody, A new production release of UCSF Chimera (version 1.11) is available: http://www.rbvi.ucsf.edu/chimera/download.html Download is free for noncommercial use. Platforms: Windows, Mac OS X, Linux. 64-bit builds are recommended for all capable platforms; this will be the last release to support 32-bit builds. New since version 1.10: Molecular Dynamics Simulation tool, more Add Ions types, residue interaction networks (RINs) from trajectories shown in Cytoscape, protein contact/distance map data export, Segment Map updated to new version of Segger, volume contour levels can be specified in RMSDs from zero or SDs from mean, "flat ribbon" publication preset, Ribbon Styles tutorial, "set showCofR" to show crosshairs at center of rotation. More details are given below; see release notes for the full list: http://www.rbvi.ucsf.edu/chimera/docs/relnotes/1.11.html General I/O, Display: * standard shortcuts for File menu (Ctrl/Cmd-q for Quit, etc.) * "wall-eye stereo pair" option in Save Image dialog * PubChem fetch uses PubChem3D instead of Pub3D * "set showCofR" command to show "+" at center of rotation * "pipes" command-line implementation of PipesAndPlanks * reduced triangles in STL output for atoms/bonds Structure Analysis and Modeling: * Molecular Dynamics Simulation tool (thanks to V Munoz Robles and JD Marechal, Universitat Autonoma de Barcelona) * many more ion types in Add Ions tool * axes can be defined normal to previously defined planes * RR Distance Maps can show distance differences for a pair of structures (means, std devs already available), export data * MD Movie calculation of trajectory RINs, display in Cytoscape * PDB2PQR updated to use new web service URL Volume Data (density maps, electrostatic potential): * new input map format: IMAGIC density * Segment Map updated to new version of Segger * "volume" command options "rmsLevel" and "sdLevel" to specify thresholds in units of RMSD from zero and SD from the mean * "vop" options to sharpen map, create new zero-valued map Enjoy! On behalf of the Chimera team, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco From owner-chemistry@ccl.net Mon Jul 18 20:59:01 2016 From: "Maria Dimitrova maria.dimitrova**helsinki.fi" To: CCL Subject: CCL: Schrodinger lab software Message-Id: <-52309-160718191604-3901-0FnNboj6xPm4PDFnzvLSRw-x-server.ccl.net> X-Original-From: "Maria Dimitrova" Date: Mon, 18 Jul 2016 19:16:02 -0400 Sent to CCL by: "Maria Dimitrova" [maria.dimitrova###helsinki.fi] Hello, We recently heard about Christian Burnham's program Schrodinger lab. http://christianjbdev.blogspot.fi/ It appears that it is no longer available from the app store. Could you suggest any other method to obtain the program? Best regards, Maria Dimitrova maria.dimitrova!A!helsinki.fi From owner-chemistry@ccl.net Mon Jul 18 23:04:01 2016 From: "Cristian Bologa CBologa^^^salud.unm.edu" To: CCL Subject: CCL: Schrodinger lab software Message-Id: <-52310-160718223843-29848-uvQzj3GqZ5FEXaaNlnanjA:_:server.ccl.net> X-Original-From: Cristian Bologa Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 19 Jul 2016 02:38:36 +0000 MIME-Version: 1.0 Sent to CCL by: Cristian Bologa [CBologa]~[salud.unm.edu] Maria, You might want to ask the author of the program that question. http://rogaine.ucd.ie/group/cv_cburnham.pdf Cristian Bologa, Ph.D. Research Professor, Div. of Translational Informatics, Dept. of Internal Medicine, Univ. of New Mexico, School of Medicine, Innovation Discovery&Training Center, MSC09 5025, 700 Camino de Salud NE, Albuquerque, NM 87131 tel: +1 (505) 925-7534 fax:+1 (505) 925-7625 -----Original Message----- > From: owner-chemistry+cbologa==salud.unm.edu . ccl.net [mailto:owner-chemistry+cbologa==salud.unm.edu . ccl.net] On Behalf Of Maria Dimitrova maria.dimitrova**helsinki.fi Sent: Monday, July 18, 2016 5:16 PM To: Cristian Bologa Subject: CCL: Schrodinger lab software Sent to CCL by: "Maria Dimitrova" [maria.dimitrova###helsinki.fi] Hello, We recently heard about Christian Burnham's program Schrodinger lab. http://christianjbdev.blogspot.fi/ It appears that it is no longer available from the app store. Could you suggest any other method to obtain the program? Best regards, Maria Dimitrova maria.dimitrova__helsinki.fihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt