Skip to content

Commit

Permalink
Format maths correctly
Browse files Browse the repository at this point in the history
  • Loading branch information
fjclark committed Jun 17, 2024
1 parent fd62994 commit 31c95f8
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion docs/guides.rst
Original file line number Diff line number Diff line change
Expand Up @@ -234,7 +234,7 @@ will be created in each output directory.
Some useful initial checks on the output are:

- Is the calculation equilibrated, or is the estimated free energy strongly dependent on the total simulation time? See the plots of free energy change against total simulation time. Often, the bound vanish stage shows the slowest equilibration
- Are there large discrepancies between runs? The overall 95 % confidence interval for the free energy change is typically around 1 kcal / mol for an intermediate-sized ligand in a reasonably behaved system with 5 replicates. If the uncertainty is much larger, identify which leg and stage it originates from by checking the free energy changes for each, and inspect the potential of mean force and histograms of the gradients to get an idea of which lambda windows are problematic. Inspecting the trajectories for these lambda windows is often helpful. Checking for Gelman-Rubin $\hat{R}$ > 1.1 (indicative of substantial discrepancies between runs)(stage output directory) can also be informative.
- Are there large discrepancies between runs? The overall 95 % confidence interval for the free energy change is typically around 1 kcal / mol for an intermediate-sized ligand in a reasonably behaved system with 5 replicates. If the uncertainty is much larger, identify which leg and stage it originates from by checking the free energy changes for each, and inspect the potential of mean force and histograms of the gradients to get an idea of which lambda windows are problematic. Inspecting the trajectories for these lambda windows is often helpful. Checking for Gelman-Rubin :math:`\hat{R} > 1.1` (indicative of substantial discrepancies between runs)(stage output directory) can also be informative.
- Are the free energy changes for the bound restraining stage (where the receptor-ligand restraints are introduced) reasonable? As a result of the restraint selection algorithm, these changes should all be around 1.2 kcal/ mol. If they are not, check the plots of the Boresch degrees of freedom in the ensemble equilibration direcoties. Discontinous jumps can indicate a change in binding modules

Running Sets of Calculations
Expand Down

0 comments on commit 31c95f8

Please sign in to comment.