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Real-time streaming of simulation data between molecular dynamics engines and receiving clients can be achieved using IMD protocols like IMDv2 and IMDv3. The :class:`~MDAnalysis.coordinates.IMD.IMDReader` implements the IMDv3 protocol, enabling live streaming of ongoing simulation data.
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IMDv2 and IMDv3 enable real-time streaming of simulation data between molecular dynamics engines and receiving clients. The :class:`~MDAnalysis.coordinates.IMD.IMDReader` implements the IMDv3 protocol.
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.. note::
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MDAnalysis supports **IMDv3 only**, which provides continuous, gap-free streaming and is implemented in modern versions of GROMACS, LAMMPS, and NAMD. IMDv2, while widely available, was designed primarily for visualization and allows gaps in the data stream.
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MDAnalysis supports **IMDv3 only**, which provides continuous, gap-free streaming and is implemented in modern versions of GROMACS, LAMMPS, and NAMD. IMDv2, while widely available, was designed primarily for visualization and doesn't enforce a consistent number of integration steps between transmitted frames
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What is Streaming?
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==================
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Streaming involves processing data in real-time as it is generated, rather than storing it for later analysis. In molecular dynamics, this means sending simulation data to a client on-the-fly while the simulation is running, without writing large trajectory files to disk.
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This can be achieved through a TCP/IP socket connection between the simulation engine and receiving client, transmitting coordinates, velocities, forces, energies, and timing information using the IMDv3 protocol.
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In IMDv3, this is achieved through a TCP/IP socket connection between the simulation engine and receiving client, transmitting coordinates, velocities, forces, energies, and timing information.
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MDAnalysis's :class:`~MDAnalysis.coordinates.IMD.IMDReader` uses the `imdclient <https://imdclient.readthedocs.io/>`_ package and provides a familiar interface for reading streaming data, similar to other trajectory readers in MDAnalysis.
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@@ -56,7 +56,7 @@ The IMDReader requires the ``imdclient`` package:
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MD Engine Configuration
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-----------------------
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We provide below example configurations for enabling IMDv3 streaming in popular MD engines.
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We provide example configurations below for enabling IMDv3 streaming in popular MD engines.
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**GROMACS**
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@@ -195,7 +195,7 @@ For compute-intensive analysis, increase the buffer size to reduce communication
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Connection Management
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Always ensure proper cleanup, especially in interactive environments like Jupyter notebooks et al.:
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Always ensure proper cleanup, especially in interactive environments like Jupyter notebooks and other interactive environments:
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