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Merge pull request #49 from Becksteinlab/lammps-docs
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Lammps usage docs
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ljwoods2 authored Dec 26, 2024
2 parents 9b82a06 + 7b7b714 commit 977d963
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Expand Up @@ -53,6 +53,23 @@ following terminal message:
You are now ready to connect to the simulation engine with a client.

LAMMPS
------
To use IMDv3 with LAMMPS, add the following lines to your LAMMPS input script:

.. code-block:: none
fix ID group-ID imd <port> trate <frequency> version 3 unwrap <on/off> time <on/off> box <on/off> coordinates <on/off> velocities <on/off> forces <on/off>
Once the simulation is ready for a client connection, it will print
following terminal message:

.. code-block:: none
Waiting for IMD connection on port <port>
You are now ready to connect to the simulation engine with a client.

Using IMDClient with MDAnalysis
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

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