ls1mardyn / ls1-mardyn

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.

http://www.ls1-mardyn.de

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Add output of side parameters #307

Closed HomesGH closed 4 months ago

HomesGH commented 4 months ago

Description

Until now, the precise information about the simulated fluid are not printed to the standard output. This PR adds the output of information about the individual sites, e.g. epsilon and sigma, while they are read in.

The present PR is related to the split-up of PR #255.

cniethammer commented 4 months ago

This should be better done in the readXML() method of the site classes itself.

HomesGH commented 4 months ago

The work of this PR was done in #309