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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
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.. image:: https://img.shields.io/travis/sqamara/seedmeopenmm.svg
:target: https://travis-ci.org/sqamara/seedmeopenmm

.. image:: https://img.shields.io/pypi/v/seedmeopenmm.svg
:target: https://pypi.python.org/pypi/seedmeopenmm


SeedMe OpenMM contains a reporter that connects OpOpenMM and SeedMe

* Free software: BSD license
* Documentation: https://seedmeopenmm.readthedocs.org.

Features
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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.

Installation
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Instal OpenMM
conda install -c https://conda.binstar.org/omnia openmm
Perform the SeedMe Command Line setup
https://www.seedme.org/help/use/command-line/get-seedme-client
Get your API key
https://www.seedme.org/help/use/get-apikey

Usage
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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.

An example simulation can be found in the examples_ folder.

.. _examples: https://github.com/paesanilab/seedmeopenmm/tree/master/examples

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




History
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0.1.0 (2015-07-02)
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* First release on PyPI.

Project details


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