RMSD as a histogram based on occurence

User discussions
1

GROMACS version: 2018
GROMACS modification: No

Dear All,

I am interested in representing the RMSD of a ligand (heavy atoms) with respect to the protein backbone in the form of a histogram that signifies the abundance of frames with distance. Can you please suggest how this can be done in gromacs.

2

gmx analyze -dist will give you a histogram of any time series. You can compute the RMSD using gmx rms.

3

Thanks a lot! Helped me make the distribution graphs.