Duplicated frames


I have a trajectory obtained by a colleague by concatenating several .dcd files (with catdcd) from a simulation with NAMD. I converted the dcd to a trr file either with VMD or mdconvert (from MDTraj) and I see that the trajectory has more frames than expected, that makes me think that the additional are duplicated frames.

Is there any way to check a trajectory directly for duplicated frames and eliminate them?

Best and thanks in advance.

gmx trjcat can help you to eliminate double time frames in the concatenate process. I do not know if it does the work on an already concatenate trajectory.

gmx check will tell you about frame intervals and if there are doubles. Note that you can use catdcd to produce .trr files without duplicate frames.