Expose the Gromacs simulation time steps in the SimulationDataSourceModel

force-h2020 / force-bdss-plugin-gromacs

Gromacs BDSS data sources, as well as a stand-alone wrappers around Gromacs tools.

MIT License

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Expose the Gromacs simulation time steps in the SimulationDataSourceModel #36

Closed flongford closed 3 years ago

flongford commented 4 years ago

At the moment the length of the simulation is not exposed to the user - it is hidden in the Gromacs .mdp parameter files (as nsteps variable) for both the minimisation and production runs.

We should expose this (at least for the production run) in the SimulationDataSourceModel, so that the parameter file values can be overridden / updated

flongford commented 3 years ago

Closed by #37