Merging Trajectories

The dynamics merge statement allows one to read a series of trajectory files specified in the trajectory statement, merges the frames, and writes them to the specified output file. Optionally, a least-squares fit of each frame is applied to the main coordinate set.

The atoms that are written to the output trajectory file can be limited to a subset of the atoms in the input files. The atoms to be left out in writing the new trajectory file have to be fixed by selecting them in a CONStraints FIX statement before the dynamics merge statement is issued.

The dynamics merge statement can also be used to convert the format of trajectory files from ASCII to binary and back.


Xplor-NIH 2023-11-10