From 7b7b71416b0ac53a1460dba09085b2c64dc4e546 Mon Sep 17 00:00:00 2001 From: ljwoods2 Date: Thu, 26 Dec 2024 12:31:17 -0700 Subject: [PATCH] lammps usage --- docs/source/usage.rst | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/docs/source/usage.rst b/docs/source/usage.rst index b9404e4..4c3736a 100644 --- a/docs/source/usage.rst +++ b/docs/source/usage.rst @@ -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 trate version 3 unwrap time box coordinates velocities forces + +Once the simulation is ready for a client connection, it will print +following terminal message: + +.. code-block:: none + + Waiting for IMD connection on port + +You are now ready to connect to the simulation engine with a client. + Using IMDClient with MDAnalysis ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^