From owner-chemistry@ccl.net Sat Dec 22 03:05:01 2007 From: "nand kishor gour gour_nand^rediffmail.com" To: CCL Subject: CCL: more about Transition state Message-Id: <-35910-071222025500-18433-Wj2ykyNMMpuF02CQVNH1yA|server.ccl.net> X-Original-From: "nand kishor gour" Date: Sat, 22 Dec 2007 02:54:56 -0500 Sent to CCL by: "nand kishor gour" [gour_nand~~rediffmail.com] Tansition state is done by using QST2 or QST3 of any reaction possible but i have some problem to do this. can u tell me more about to trasition state ? From owner-chemistry@ccl.net Sat Dec 22 12:41:00 2007 From: "priyanka srivastava priya_chem08^yahoo.co.in" To: CCL Subject: CCL: pka calculation Message-Id: <-35911-071222040304-12328-zbt0gDvjpDKE5NIRfk+6cQ#,#server.ccl.net> X-Original-From: "priyanka srivastava" Date: Sat, 22 Dec 2007 04:03:00 -0500 Sent to CCL by: "priyanka srivastava" [priya_chem08{=}yahoo.co.in] in the pka calulation in solvation method i found a out put result and calulate heat of formation i do not understand which enery take and calculate. From owner-chemistry@ccl.net Sat Dec 22 13:16:00 2007 From: "priyanka srivastava priyankathechemist(-)gmail.com" To: CCL Subject: CCL:G: pka calculation. Message-Id: <-35912-071222041214-13332-pGttBfP1mNeDzMIkkqdtsg]*[server.ccl.net> X-Original-From: "priyanka srivastava" Date: Sat, 22 Dec 2007 04:12:10 -0500 Sent to CCL by: "priyanka srivastava" [priyankathechemist**gmail.com] how to calulate a pka value using gaussian. From owner-chemistry@ccl.net Sat Dec 22 13:50:00 2007 From: "Elaine Meng meng()cgl.ucsf.edu" To: CCL Subject: CCL: Grid file formats Message-Id: <-35913-071222123412-29177-7gF1RwK0KjnGfBLGYDePHQ|,|server.ccl.net> X-Original-From: "Elaine Meng" Date: Sat, 22 Dec 2007 12:34:08 -0500 Sent to CCL by: "Elaine Meng" [meng/a\cgl.ucsf.edu] Hi Joe, Several formats are listed here: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/filetypes.html#volume This is certainly not comprehensive (it is the list of grid file formats read by Chimera), but may help you get started, and includes links to more detailed descriptions. Many are, as you said, mainly used for electron density. My impression is that the most "generic" are netCDF and HDF5, where the latter provides for more complex data relationships. I'm not sure exactly what you mean by "tic marks" but you might also want to look at the file types for "generic 3D objects": http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/filetypes.html#object Best, Elaine ----- Elaine C. Meng, Ph.D. meng|cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html