<div dir="ltr">Hi Steve, > Do you mean <a href="http://cp2k.org" target="_blank" rel="nofollow">cp2k.org</a> or somewhere else? Yes, exactly. Maybe as http://cp2k.org/tools:dumpdcd or http://cp2k.org/howto:read_dcd_files . For what solution did you settle now? Are you using a combination of seek() and numpy.fromfile() to parse the DCD file directly, or are you calling dumpdcd in a pipe? In any case, I think this is a pretty common post-processing step that is worth documenting for the community. Cheers, Ole Am Donnerstag, 21. Mai 2015 16:42:18 UTC+2 schrieb Steve Schmerler:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">On May 20 05:40 -0700, Ole Schütt wrote: > Hi Steve, > > if I recall correctly you are not the first to struggle with this issue. > Maybe you could write a short wiki-page, once you have it all figured out? Well what I wrote is what I found out. I'm not sure if that qualifies as sufficient wiki material. Do you mean <a href="http://cp2k.org" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fcp2k.org\46sa\75D\46sntz\0751\46usg\75AFQjCNHv8Hw_JLzxN2GOc4UNPg1uiYyJQw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fcp2k.org\46sa\75D\46sntz\0751\46usg\75AFQjCNHv8Hw_JLzxN2GOc4UNPg1uiYyJQw';return true;">cp2k.org</a> or somewhere else? If I get around to implement something which works for lammps and cp2k without hassle, then yes I could certainly do that. best, Steve -- Steve Schmerler Institut für Theoretische Physik TU Freiberg, Germany </blockquote></div>