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rmcgibbo / openmm-cmd

OpenMM Command Line Application
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Command line vector input. #2

Closed leeping closed 11 years ago

leeping commented 11 years ago

The two cases I can think of are the AMOEBA PME grid and the pressure for the Monte Carlo anisotropic barostat. They are 3-element vectors, and the latter has units of atmospheres.

Perhaps we should support larger vectors for later, for instance if we're running a replica exchange simulation with a range of temperatures.

OpenMM already handles physical units for lists and tuples, can we easily incorporate something like that into the command line interface?

leeping commented 11 years ago

Since we figured this out, I'm closing the issue.