From 6b05a6f5b17560308774ccc38ba2ae79a6842755 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Sun, 24 May 2026 15:01:48 -0500 Subject: [PATCH] Add Packmol to dependencies Add back AmberTools Just use Amber's Packmol Update --- devtools/conda-envs/test_env.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index fb3f595e..4126faa8 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -18,6 +18,7 @@ dependencies: # Standard dependencies - openff-toolkit - openff-interchange >=0.5.1 + - ambertools - openmm - pymbar - dask >=2.7.0