From owner-chemistry@ccl.net Thu Aug 26 15:30:01 2010 From: "david hose anthrax_brothers#,#hotmail.com" To: CCL Subject: CCL: Drawing Software Message-Id: <-42620-100826152902-29866-rrEaF90sNQl/QqND2fmxUg*_*server.ccl.net> X-Original-From: "david hose" Date: Thu, 26 Aug 2010 15:28:57 -0400 Sent to CCL by: "david hose" [anthrax_brothers.:.hotmail.com] Flak, I don't know of a package that will do this directly for you, but you can use Excel (or your favorite graph drawing package) to draw you energy profiles with the typical truncated sawtooth pattern. Consider the reaction A -> B -> C, where the energy change for A -> B is 10 kcal, and B -> C is - 30 kcal. In your favorite package set up the following table; 0 0 10 10 -20 -20 Plotting the data as a line graph will produce the typical truncated sawtooth plot. Play around with the formating of the individual points to produce segments of the line that is thicker or thinner as required. If you want to have a different spacing on the x-axis, set up this table; 1.0 0 2.0 0 3.5 10 4.5 10 6.0 -20 7.0 -20 Then plot the data as a scatter plot and format the points/line segments as required. If you are using Excel, you can paste chemical structures into the graph from most (2D) chemical drawing packages, or picture of your 3D structure. Of course if you are using a spreadsheet, you could create a table of energy changes for each step, and then get Excel to create the forementioned tables. I've set up my own template for these graphs with all the calculations and formatting already done which saves a lot of effort. Hope that helps. Regards, Dave. >Sent to CCL by: "W Flak" [williamflak{=}yahoo.com] >Dear CCL >I was wondering if there is a free software to draw the reaction mechanism, >energy levels of reactants, transition state and products, where I use chemdraw >but the graph is not organised well. >Thanks in advance >Flak>