> However, I would like to be able to plot forces from an external calculation > (e.g. some other geometry optimisation or perhaps some molecular dynamics > run).
Several file formats already support this. The code lives in Open Babel, which is responsible for reading/writing files for Avogadro. > Ideally I would take some file with atoms and forces, perhaps like the > xyz-format, for example for benzene (CPMD output in a.u.) I'm currently adding support for more solid-state computational codes to Open Babel (e.g., Abinit). Several others (VASP, DMol3) already exist. If you can send me some CPMD or other formats, I'll see what I can do -- supporting coordinates and forces is easy. > Then after opening the file with Avogadro I would select forces and the > forces arrows would appear! > I would like to be able to choose a color and scale for the arrows. Color should already be an option, but scale is a good idea. Right now, it's part of the vibration code, but it would be easy to add to the force display too. > + Could someone point me in the right direction for adding this feature? > Perhaps commenting on the best (/easiest) way to implement this. Well, if you want to add it yourself, all you need to do is write a new format for Open Babel and add OBConformerData, which stores forces and other things for each coordinate "frame." Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Assistant Professor, Department of Chemistry University of Pittsburgh http://hutchison.chem.pitt.edu/ Office: (412) 648-0492 ------------------------------------------------------------------------------ What Every C/C++ and Fortran developer Should Know! Read this article and learn how Intel has extended the reach of its next-generation tools to help Windows* and Linux* C/C++ and Fortran developers boost performance applications - including clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
