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seedmeopenmm contains a stated data reporter that connects post Openmm simulation results to SeedMe

Project description

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SeedMe OpenMM contains a reporter that connects OpOpenMM and SeedMe

Features

The SeedMeStateDataReporter is an adaptation of the OpenMM StateDataReporter such that it functions in the same way, outputting information about the simulation, but reports the information in the form of tickers in a new collection on SeedMe. ## How to use Perform the SeedMe Command Line setup (https://www.seedme.org/help/use/command-line/get-seedme-client)

Add from seedmestatedataeporter import SeedMeStateDataReporter to your OpenMM python script.

The SeedMeStateDataReporter is used in the same way as the StateDataReporter. Create a SeedMeStateDataReporter, then add it to the Simulation’s list of reporters. The set of data to write is configurable using boolean flags passed to the constructor. By default the data is written in comma-separated-value (CSV) format, but you can specify a different separator to use.

Link to example output (https://www.seedme.org/node/40083)

History

0.1.0 (2015-07-02)

  • First release on PyPI.

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