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Add support for writing energy components to file and preserving the LJ sigma parameter for ghost atoms #44

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merged 9 commits into from
May 30, 2024

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lohedges
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This PR adds support for writing the energy components (from each force) to a log file for debugging purposes with the --save-energy-components command-line option. This also builds on OpenBioSim/sire#198 and OpenBioSim/biosimspace#295 to prevent perturbation of the LJ sigma parameter for ghost atoms, which causes instability during perturbation.

@lohedges lohedges requested a review from mb2055 May 23, 2024 14:31
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mb2055 previously approved these changes May 28, 2024
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Looks good, problematic systems seem to run fine now 👍

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I've updated this to match the logic from Sire, i.e. all zero sigmas are set to the opposite end state value, not just those for ghost atoms. I've also included a fix for @jmichel80's issue, where it isn't possible to create a system from a perturbation template when the free system only included the ligand and water. This makes sure that the search returns a SelectorMol iterable, so the existing loop logic still works.

@lohedges lohedges merged commit a1247ee into main May 30, 2024
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@lohedges lohedges deleted the fix_ghost_sigmas branch May 30, 2024 17:44
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3 participants