GROMACS version: 2020.4

GROMACS modification: No

Hi everyone,

I was wondering if anyone knew the exact calculation that is used in the ‘gmx rmsf’ when using the ‘-oq’ option to have the RMSF values converted to B-factor values, which are written to a .pdb file?

I have messed around doing the calculation manually with this equation that I had found:

However, my final values end up being off by a factor of 100, which I’m guessing is simply an error in units or something of that sort.

Any help would be greatly appreciated!

Josh