Henry, OK, I see what your saying. But I'm confused on one point. I don't think conversion to molfile is required. Am I wrong on this point?
It seems to me that once the multi-frame file is in Jmol, a frame is a frame (scripting-wise). Shouldn't something like the following work? var filePath = "H2O_G03.log"; var frameInterval = .1; load @filePath;delay 3; var j = getProperty("modelInfo","modelCount"); for (var i = 3; i <= j; i++){ frame @i; delay @{frameInterval}; } for (var k = 1; k <= 2; k++){ frame @k; delay @{frameInterval}; } I guess I could be missing something about evaluating frames for display once the file is loaded in Jmol??? But aside from that, isn't a frame a frame? Otis -- Otis Rothenberger o...@chemagic.com http://chemagic.com On Feb 2, 2014, at 10:15 AM, Rzepa, Henry S <h.rz...@imperial.ac.uk> wrote: > > On 2 Feb 2014, at 15:05, Otis Rothenberger <osrot...@chemagic.com> wrote: > >> Henry, >> >> Sorry, I should have cut to the chase on what we're doing. The .txt file is >> a multi-frame molfile. > > Yes, so its up to the user to convert each Gaussian log file to a multiframe > molfile. In fact, since Jmol already has the parsing code for a Gaussian log > file, it would be a relatively small step to in effect take that code one > step further and allow one to re-order and re-group the various frames parsed > out. > ------------------------------------------------------------------------------ WatchGuard Dimension instantly turns raw network data into actionable security intelligence. It gives you real-time visual feedback on key security issues and trends. Skip the complicated setup - simply import a virtual appliance and go from zero to informed in seconds. http://pubads.g.doubleclick.net/gampad/clk?id=123612991&iu=/4140/ostg.clktrk _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users