On Wednesday, April 11, 2012 09:56:47 PM Geoffrey Hutchison wrote: > > I'd like to convert my COMPASS dump files to some format that can be > > animated with Avogadro. If you can suggest a simple format supported by > > Avogadro I could use I would be grateful. > > XYZ files (i.e., multiple frames) will work, as will GROMACS trajectories. > Parsing new formats is fairly easy, so if you have an example or three, we > can add a new format. > > Thanks very much, > -Geoff
Hi Geoff, Thanks for your answer. I just realized that LAMMPS (sorry I was talking about COMPASS in the last mail, that's the force field I'm using... damn all these acronyms) can dump data in XYZ and Gromacs formats so there turns out to be no problem. The animation (XYZ format) loaded OK but the play button didn't seem to work -- the only way to animate was to drag the slider. The play button does work when I create an animation by doing a conformer search, though. I have Avogadro 1.0.3. You can test with my input file if you wish: http://consax.net/pilvi/apps/files_sharing/get.php?token=b20c501c33a1a23bb5b7d76340e1884f5267229a Another observation I made is that if you animate an XYZ file you first have to open it and then select the file for a second time in the animation dialog. This is confusing. IMO the animation extension should detect when the loaded file is a multi molecule file and use it by default in that case. Thanks for you help. - Tuukka ------------------------------------------------------------------------------ For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
