Related to compressing .xtc files

Can anyone please help me in how to reduce size of my .xtc files generated after the SMD simulations… And please let me know, is there any effect on the data in .xtc files, when they are compressed.


In my experience there’s almost no value in further compressing trajectories. .xtc already is “compressed” by reducing the precision of positions, so some work is done for you with that. You can also decrease the number of frames for further compression using trjconv.

If you do want to compress the files yourself more with external tools, it depends on what platform you are using. You can look into the program 7-zip to compress into .7z, .xz, .bz2 or .gz. These won’t affect your data. But I think you will see very little gain, and large trajectories will take a lot of time to compress/decompress.


Thanks pjohansson for your response… Actually I need compressed data for making Markov state models {MSM}… Do you have any idea, how to do it for that purpose…