GROMACS version: 2019.3
GROMACS modification: No
Here post your question:
I calculated the solvation free energy for my system with an equispaced lambda value =0.1.
The error estimate is determined from the average variance over 5 blocks as stated in the documentation: gmx bar — GROMACS 2018 documentation.
However, I would like to understand how is the error in each step propagated to the final error DG 31.37 +/- 0.54. When I use the formula for standard propagation-of-independent-errors, I got +/- 0.416. I would like to figure this out because I will insert more points between point 0 and point 1 to get stable results. Any suggestions is much appreciated!
|free energy evert step||error estimate|
point 0 - 1, DG 6.66 +/- 0.36
point 1 - 2, DG 5.37 +/- 0.15
point 2 - 3, DG 4.72 +/- 0.08
point 3 - 4, DG 3.86 +/- 0.06
point 4 - 5, DG 3.27 +/- 0.06
point 5 - 6, DG 2.68 +/- 0.07
point 6 - 7, DG 2.06 +/- 0.03
point 7 - 8, DG 1.51 +/- 0.02
point 8 - 9, DG 0.91 +/- 0.01
point 9 - 10, DG 0.32 +/- 0.03
total 0 - 10, DG 31.37 +/- 0.54