From owner-chemistry@ccl.net Fri Jan 29 01:08:00 2010 From: "Kamalakar Jadhav kjadhav-*-vlifesciences.com" To: CCL Subject: CCL: Webinar on QSARpro (G-QSAR), A fragment based approach Message-Id: <-41137-100129010624-29119-JPYcouHcfoDsO0iPV6jDKg:-:server.ccl.net> X-Original-From: "Kamalakar Jadhav" Date: Fri, 29 Jan 2010 01:06:20 -0500 Sent to CCL by: "Kamalakar Jadhav" [kjadhav^vlifesciences.com] Webinar QSARpro: (G-QSAR), A fragment based approach: Mitigating Interpretation Challenges in QSAR! Webinar covers: 1) Understanding of the innovative Group QSAR (GQSAR) method and its application 2) How to unleash the strength of your molecule dataset 3) How to customise and build smart QSAR models 4) How to enhance the scope of your predicted results by addressing Inverse QSAR problem. The webinar lasts for about 30 minutes followed by an interactive Q & A session. Sign Up for FREE webinar http://www.vlifesciences.com/webinar/WebinarQSARPro.php From owner-chemistry@ccl.net Fri Jan 29 18:08:01 2010 From: "MOH d IBrahim Alomari alomarii%x%yahoo.com" To: CCL Subject: CCL: invariable of RMS force and Maximum Force Message-Id: <-41138-100129163503-22347-lxfzsBx4JtvRvjHsYVeXDg]_[server.ccl.net> X-Original-From: "MOH d IBrahim Alomari" Date: Fri, 29 Jan 2010 16:34:59 -0500 Sent to CCL by: "MOH d IBrahim Alomari" [alomarii(!)yahoo.com] DEAR CCL's I am tryning to do job of Zn(II) water Cluster in solution (water) using SCRF(PCM) to optimize the stucture. however the convergence criteria always give invariable convergence of RMS force and Maximum Force, but this not the case of Maximum Displacement RMS Displacement: Maximum Force 0.244153 0.002500 NO RMS Force 0.057400 0.001667 NO Maximum Displacement 0.000584 0.010000 YES RMS Displacement 0.000178 0.006667 YES this case is always done either using SCF(sleazy), SCF(tight), SCF(converg=N), SCF=QC or using Onsager model (SCRF=Dipole) please is there anyway to meet the convergence. note: I have used B3LYP method, 6-311+G(d) basis set on atoms other than Zn while on Zn I used LANl2TZ. thank you Moh'd Alomari alomarii],[yahoo.com Jordan