Dear Experts,
I have a question regarding the use of the .trr trajectory files. Could you please let me know what kind of analysis we can do by using this file which is not possible by “xtc”? I need an example of such an analysis. (I know the difference between trr and xtc files.)
Thank you so much
Hello Rochik,
Here are some of the common analyses, listed in order of what I believe to be more important:
- gmx dos - useful for calculating a more reliable heat capacity for solvents, by utilizing the velocity correlation information found in
.trrfiles. - gmx tcaf - method to detemine the viscosity (also use the velocity correlation).
- gromacs LS - calculating local stress or lateral pressure within your system.
- gmx make_edi/nmens - essential dynamics/normal mode analysis.
Beside those, I’m sure that there are more complex analyses that may also require the trr files.
Thank you so much for your useful information.