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Add simulation visualization notebook to how-to guides #2344
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base: docs/howto-analyze
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@@ -129,10 +129,22 @@ Because the ligand is held in place by orientational restraints in the | |||||||||||||||||||||||||||||||||||||||||||||
| complex leg, also check that the restraint geometry stays well defined; see | ||||||||||||||||||||||||||||||||||||||||||||||
| the `Boresch restraint analysis tutorial | ||||||||||||||||||||||||||||||||||||||||||||||
| <https://openfe-analysis.openfree.energy/en/latest/tutorials/boresch_analysis.html>`_. | ||||||||||||||||||||||||||||||||||||||||||||||
| The multistate trajectory (``simulation.nc``) and its topology | ||||||||||||||||||||||||||||||||||||||||||||||
| (``alchemical_system.pdb``) can be analysed further using `openfe_analysis`_. | ||||||||||||||||||||||||||||||||||||||||||||||
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| .. TODO: Link to the trajectory visualisation how_to_guide when published. | ||||||||||||||||||||||||||||||||||||||||||||||
| .. _abfe_trajectory_output: | ||||||||||||||||||||||||||||||||||||||||||||||
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| Trajectory output | ||||||||||||||||||||||||||||||||||||||||||||||
| """"""""""""""""" | ||||||||||||||||||||||||||||||||||||||||||||||
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| Each leg writes a multistate trajectory (``complex.nc`` and ``solvent.nc``) with its topology | ||||||||||||||||||||||||||||||||||||||||||||||
| (``alchemical_system.pdb``). The trajectory stores the positions of every replica, together with the λ state each | ||||||||||||||||||||||||||||||||||||||||||||||
| replica was in at each iteration. A trajectory can therefore be read in two ways: at a fixed λ **state**, combining | ||||||||||||||||||||||||||||||||||||||||||||||
| frames from whichever replica occupied that state, or along a single **replica** as it moves between λ states. | ||||||||||||||||||||||||||||||||||||||||||||||
| This applies to the default replica exchange sampler (``sampler_method = "repex"``). | ||||||||||||||||||||||||||||||||||||||||||||||
| With ``"independent"`` sampling, replicas never change state, so both give the same trajectory; | ||||||||||||||||||||||||||||||||||||||||||||||
| with ``"sams"``, a λ state is not necessarily occupied at every iteration, so reading by state may not be possible. | ||||||||||||||||||||||||||||||||||||||||||||||
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Member
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. Have we ever checked that SAMS-generated outputs can even be read by openfe-analysis? |
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| Only the atoms selected by ``output_indices`` are saved, which by default excludes water. | ||||||||||||||||||||||||||||||||||||||||||||||
| Both files can be loaded with `openfe_analysis`_ to visualize the simulation, extract the trajectories of the end states, | ||||||||||||||||||||||||||||||||||||||||||||||
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Suggested change
I find the block of text difficult to parse as-is. Maybe breaking it up like this would help? It would also be good to link to/from the API
Member
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. I'm not 100% sure about the way this suggested change written, it reads somewhat oddly. |
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| or analyse them further; see :doc:`/how_to_guides/simulation_visualization`. | ||||||||||||||||||||||||||||||||||||||||||||||
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| See Also | ||||||||||||||||||||||||||||||||||||||||||||||
| -------- | ||||||||||||||||||||||||||||||||||||||||||||||
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| @@ -0,0 +1,3 @@ | ||
| { | ||
| "path": "../ExampleNotebooks/cookbook/simulation_visualization.ipynb" | ||
| } |
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| @@ -1,8 +1,7 @@ | ||
| { | ||
| "path": "../ExampleNotebooks/showcase/openfe_showcase.ipynb", | ||
| "extra-media": [ | ||
| "../ExampleNotebooks/showcase/tyk2.png", | ||
| "../ExampleNotebooks/showcase/OFE-color-horizontal.png", | ||
| "../ExampleNotebooks/showcase/images", | ||
| "../ExampleNotebooks/showcase/inputs" | ||
| ] | ||
| } |
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Is there something you can link to here to show off how reading works?