From owner-chemistry@ccl.net Fri Jul 18 05:34:01 2008 From: "Uwe Huniar uwe.huniar]=[cosmologic.de" To: CCL Subject: CCL: TM5.10: problems with constrained geometry optimization during a search for a transition state Message-Id: <-37362-080718052935-5226-xBBwPnn+gjcOCqifGi3PHQ^server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 18 Jul 2008 10:30:58 +0200 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [uwe.huniar^_^cosmologic.de] Hello, this does not look like a known problem, so I would like to ask you to send an email to the Turbomole support (turbomole at cosmologic de - see http://www.cosmologic.de/data/DOK_HTML/node3.html). Regards, Uwe > I am looking for a transition state for the reaction of H2 with a > N2(transition metal cluster) adsorbed at MgO(100) surface, using the embedded > cluster approach (MgO cluster is embedded into the point charge array) with > Turbomole 5.10. In my calculation, the Mg's and O's atoms are fixed, and only > H2, N2, and transition metal cluster are allowed to relax (one distance N-H > is also fixed). -- ------------------------------------------------------------------------------ Dr. Uwe Huniar COSMOlogic GmbH&Co.KG Burscheider Str. 515 D-51381 Leverkusen Germany Tel. +49 - 2171 - 36 36 65 Fax +49 - 2171 - 73 16 89 EMail: uwe.huniar---cosmologic.de turbomole---cosmologic.de info---turbomole.com From owner-chemistry@ccl.net Fri Jul 18 08:48:00 2008 From: "Barry Hardy barry.hardy-x-vtxmail.ch" To: CCL Subject: CCL: Drug Discovery Informatics, CFP, Bursary Awards Message-Id: <-37363-080718083617-8291-SmRlYB83LpOK2h4hnl+Uww###server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 18 Jul 2008 13:35:47 +0200 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy]-[vtxmail.ch] I just wanted to remind both senior researchers and young investigators that the deadline for abstracts submissions and applications for Bursary Awards for the Autumn eCheminfo Community of Practice Meeting on Drug Discovery Informatics (14-17 October, Bryn Mawr) is 31 July 2008. Abstracts (300-500 words) should be submitted to echeminfo -[at]- douglasconnect.com by 31 July 2008, and be accompanied by a short biography of the presenting author (300-500 words). Abstracts approved by the scientific organizing committee will be selected for scheduling on the conference program and in meeting poster sessions. Authors will be notified of acceptance as soon as a review of submitted materials takes place and at the latest by 15 August 2008. Bursary Award Bursary Awards will be used to support the attendance of a selection of academic young investigators at the meeting and workshops. Applicants can be working in any area of research related to drug discovery at the postdoctoral, graduate student and senior undergraduate levels. To apply for the bursary please send an email with a) your abstract and biography (300-500 words each), b) your CV of 1-2 pages, c) a short description of your interests and career motivations related to drug discovery (300-500 words) to echeminfo -[at]- douglasconnect.com by 31 July 2008. The recipients of the bursary awards will be selected based on an evaluation of the quality and innovation of the described research and the potential positive impact of attendance at the meeting on their research and career progress. Authors will be notified of acceptance by 15 August 2008. We gratefully acknowledge the sponsorship support of the Chemical Computing Group, Merck Research Laboratories, SimBioSys, Tibotec, Tripos and MEDIT. More information at: http://echeminfo.com/COMTY_conferences http://echeminfoBM810.eventsbot.com best regards Barry Hardy PhD eCheminfo Community of Practice & Research Douglas Connect, Switzerland Tel: +41 61 851 0170 Email: Barry.Hardy -(at)- douglasconnect (dot) com