From ac848c91e9eded8a682c5b096bad572582c47345 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Mar 2023 17:19:50 -0400 Subject: [PATCH] add versionadded tag for fix mdi/qmmm --- doc/src/Howto_mdi.rst | 2 +- doc/src/fix_mdi_qmmm.rst | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index ec8027b942..51cf99b237 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -126,7 +126,7 @@ as a plugin library. ------------- -As of Feb 2023, these are quantum codes with MDI support provided via +As of March 2023, these are quantum codes with MDI support provided via Python wrapper scripts included in the LAMMPS distribution. These can be used with the fix mdi/qm and fix mdi/qmmm commands to perform QM calculations of an entire system (e.g. AIMD) or QM/MM simulations. See diff --git a/doc/src/fix_mdi_qmmm.rst b/doc/src/fix_mdi_qmmm.rst index 58be173930..c933bb1e0e 100644 --- a/doc/src/fix_mdi_qmmm.rst +++ b/doc/src/fix_mdi_qmmm.rst @@ -39,6 +39,8 @@ Examples Description """"""""""" +.. versionadded:: TBD + This command enables LAMMPS to act as a client with another server code to perform a coupled QM/MM (quantum-mechanics/molecular-mechanics) simulation. LAMMPS will perform classical MD (molecular mechanics