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Add simple implementation for LAMMPS and AMBER as md engines #111

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MSiggel opened this issue Oct 20, 2018 · 0 comments
Open

Add simple implementation for LAMMPS and AMBER as md engines #111

MSiggel opened this issue Oct 20, 2018 · 0 comments
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@MSiggel
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MSiggel commented Oct 20, 2018

The way the md engines are now modularized it should be relatively straightforward to add LAMMPS and AMBER implementations now.
Like for the other implementations we have to check for all available files and parse the output files accordingly and add new switches to the run commands in the jinja templates.

@MSiggel MSiggel self-assigned this Oct 20, 2018
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