Dear gromacs users, I am trying to collect trajectories corresponding to each temperature by using trjcat with demux.
There were similar issues posted earlier, but I do not see the solution on the problem I am facing following: I have 64 replicas simulated using namd in dcd trajectory format and saved them in gromacs format (.trr) using vmd. I inspected the gromacs format trajectories by eyes in vmd and looked fine. However, when I tried trjcat -f g*.trr -demux replica_index.xvg, the output looked weird. So I tested a small set of the trajectories (using only replicas 0 to 8 and first two frames) and noticed that the output does not match to the replica_index.xvg file. trjcat -f *g*.trr -demux replica_index.xvg replica_index.xvg 0 0 1 2 3 4 5 7 6 2 1 0 2 3 5 4 6 7 I am using Ubuntu (32bit) and the gromas version is 4.0.5. 0_trajout.xtc should have the 1st frame from replica 0 and 2nd frame from replica 1, but both frames for 0_trajout.xtc are from the replica 0. It seems the index file does not cooperate properly with the trjcat and -demux. Does anyone have clue about this? Many thanks, Segun
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