From owner-chemistry@ccl.net Tue Jul 26 11:27:01 2016 From: "Wendy Warr wendy : warr.com" To: CCL Subject: CCL: Report on cheminformatics industry and spring 2016 ACS Meeting Message-Id: <-52333-160726105642-13381-+Yghi6/82995dVNDTnYIqQ[#]server.ccl.net> X-Original-From: "Wendy Warr" Date: Tue, 26 Jul 2016 10:56:41 -0400 Sent to CCL by: "Wendy Warr" [wendy+*+warr.com] Chemical Information and Computation 2016 Number One. 251st ACS National Meeting and Exposition, San Diego, CA, March 13-17, 2016 We are now taking orders for this report which goes to press in early August 2016. The 47th report in this popular series, it starts with the usual news section covering people, awards, and industry news and recent developments at about 60 organizations in the computational chemistry, cheminformatics, chemical information, and publishing markets. It also has detailed transcripts of technical presentations in symposia entitled: Linking big data with chemistry: databases connecting genomics, biological pathways and targets to chemistry Global initiatives in research data management and discovery Chemistry, data and the semantic web: an important triple to advance science A report on the 2016 European ChemAxon Annual Meeting (already available on open access) is appended. Fifty percent discount to academia and government. Order forms at http://www.warr.com. Contents list at http://www.warr.com/morepubs.html. Wendy Dr Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy ~~ warr.com http://www.warr.com Skype: wendyannewarr Twitter: ~~ WendyAnneWarr From owner-chemistry@ccl.net Tue Jul 26 23:51:01 2016 From: "fauzeeha Rozlan afr13_pjj007[-]student.usm.my" To: CCL Subject: CCL:G: problem to determine suitable fragment for AFM calculation using Gauss Message-Id: <-52334-160726232021-12395-e9Wpl91I00b3eCyLacvp4w^^^server.ccl.net> X-Original-From: "fauzeeha Rozlan" Date: Tue, 26 Jul 2016 23:20:20 -0400 Sent to CCL by: "fauzeeha Rozlan" [afr13_pjj007() student.usm.my] Dear all, To solve AFM calculation using Gaussian, we need to divide the structure into several fragment. I have a difficulty to determine the suitable fragment for Cu2O11 structure because there is oxygen at the centre that share by 2 Cu. Hopefully, there is some suggestion to solve the problem. Thanks Ainul afr13_pjj007,student.usm.my