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Update IMDv3 support details for GROMACS, NAMD, and LAMMPS
- state for each engine if they support concurrent connections - minor markup/link reformatting - moved information from MDAnalysis/mdanalysis#4923 to here
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docs/source/usage.rst

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@@ -25,6 +25,8 @@ Specific IMDv3 options were added to GROMACS, as documented in the
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GROMACS User Guide `Molecular dynamics parameters (.mdp options)`_ under
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*Interactive Molecular Dynamics (IMD)*.
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GROMACS does *not* support multiple concurrent connections to the same IMD port.
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In GROMACS, you will know that the simulation is ready and waiting for the
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IMDClient when this line is printed to the terminal:
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@@ -44,7 +46,9 @@ NAMD
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----
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The IMDv3 protocol has been implementaed in NAMD and will be made available through the
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official NAMD release in the near future. It is currently available as a part of the
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official NAMD GitLab repository - https://gitlab.com/tcbgUIUC/namd.
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official NAMD GitLab repository https://gitlab.com/tcbgUIUC/namd .
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NAMD **does** support multiple concurrent connections to the same IMD port.
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To use IMDv3 with NAMD, add the following lines to your NAMD configuration file:
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@@ -75,10 +79,12 @@ You are now ready to connect to the simulation engine with the IMDClient.
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LAMMPS
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------
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The IMDv3 protocol is part of the official LAMMPS distribution since ``patch_4Feb2025``.
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It is available in the LAMMPS source code repository - https://github.com/lammps/lammps.
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Information on using IMDv3 with LAMMPS can be found in the LAMMPS documentation
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- https://docs.lammps.org/fix_imd.html
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The IMDv3 protocol is part of the official LAMMPS distribution since **patch_4Feb2025**.
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It is available in the LAMMPS source code repository https://github.com/lammps/lammps.
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Information on using IMDv3 with LAMMPS can be found in the LAMMPS documentation for
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`fix_imd`_.
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LAMMPS does *not* support multiple concurrent connections to the same IMD port.
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To use IMDv3 with LAMMPS, add the following lines to your LAMMPS input script:
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@@ -95,6 +101,8 @@ following terminal message:
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You are now ready to connect to the simulation engine with a client.
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.. _`fix_imd`: https://docs.lammps.org/fix_imd.html
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Using IMDClient
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^^^^^^^^^^^^^^^
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