I previously supposed that the number of lipids selected was constant to simplify the problem.
The distance criteria gives a different number of lipids for each frame. To end up with a constant number of atoms in the output trajectory, each lipid selected in a frame is written in a separate output frame. I then end up with an output trajectory of a single lipid, with a number of frames equal to the number of lipids selected over the whole trajectory. As my analysis does not depend on time, loosing the correspondence between the input trajectory frame and the output trajectory frame is not important. It becomes obvious that using the index from g_select is not appropriate for this on large trajectories ... I'm trying to avoid modifying the trjconv or g_select source to get this working, so any suggestions are welcomed ! If there's no other way, I'll switch to gmx-dev list. Jonathan -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
