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We need integrator_settings for creating the OpenMM system, but they may confuse the user as they are not used in the simulations #20

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hannahbaumann opened this issue Sep 23, 2024 · 1 comment
Open

We need integrator_settings for creating the OpenMM system, but they may confuse the user as they are not used in the simulations #20

hannahbaumann opened this issue Sep 23, 2024 · 1 comment

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@hannahbaumann
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The integrator_settings are needed for the system_generator currently, however, they may be confusing as they are not relevant for the actual simulations in Gromacs.
@IAlibay
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IAlibay commented Sep 24, 2024

Can a placeholder integrator setting be created at runtime that is constructed from the simulation settings information?

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@IAlibay @hannahbaumann