Hi Pawel and everybody, > 1. PyMOL might have a bug here, or at least the amber file support is > rather limited at the momemt. Also note that the amber restart file > is not a trajectory but contains only one frame. PyMOL internally > treats rst and crd the same (which we should change, actually). So > this will work for a proper formatted restart file:
yesterday I made some improvements to crd/rst loading and pushed it to sourceforge SVN. Quick summary: - rst and rst7 are recognized as amber restart files. Such files have a two-line header and exactly one coordinate set (no trajectory) formatted as 6 columns of 12.7 floating point numbers. http://ambermd.org/formats.html#restart - crd is recognized as amber trajectory file. Such files have a one-line header and any number of coordinate sets, formatted as 10 columns of 8.3 floating point numbers. PyMOL assumes there is no box. http://ambermd.org/formats.html#trajectory Both formats can be loaded with "load", not with "load_traj". Cheers, Thomas -- Thomas Holder PyMOL Developer Schrödinger Contractor ------------------------------------------------------------------------------ Get your SQL database under version control now! Version control is standard for application code, but databases havent caught up. So what steps can you take to put your SQL databases under version control? Why should you start doing it? Read more to find out. http://pubads.g.doubleclick.net/gampad/clk?id=49501711&iu=/4140/ostg.clktrk _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
