From owner-chemistry@ccl.net Fri Jan 2 22:31:01 2015 From: "Salter-Duke, Brian James - brian.james.duke^^gmail.com" To: CCL Subject: CCL: Status and use of molekel Message-Id: <-50847-150102222917-13143-xPUPbY1STBaCMO7NvFnkpw\a/server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sat, 3 Jan 2015 14:29:06 +1100 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke::gmail.com] I am playing around with molekel to check whether it can read files I generate > from VB2000. At this point I am particularly concerned with files in the molekel format that I designate *.mkl and files in the molden format which I think have to be designated as *.molden. I finally got the molden files to work. It seems the orbital symbols s, p, d, etc have to be lower case. *.mkl files are defined at:- http://mtz01-a.stanford.edu/programs/documentation/molekel/interface.html where it is clear that they are called *.mkl. However there is no mention of such files in the molekel "open" menu. I can try to open them but all examples fail. I have files that I have generated from my own code, which of course, could be wrong, but I also have files from the horton release. These do not work either. Can any one help me? Is there another definition of the mkl format? Do you have an example that works. Is it something to do with my install of molekel? It reports "Can not open .. file name .. with OpenBabel. There is nothing on the terminal where I opened molekel. I was getting errors there from some molden format files. I have version 5.4.0.8 of molekel, dated Aug 18 2009. Is this the latest? I can not access the molekel web site. That is also a concern. Is it still available? Any help would be appreciated. Brian. -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke\a/monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia