From f413f453cf4f1d23853c2467541a58fb072fee25 Mon Sep 17 00:00:00 2001 From: Matt Thompson Date: Tue, 2 Jan 2024 11:41:27 -0600 Subject: [PATCH] Use newer GROMACS build (#50) --- devtools/conda-envs/full.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/full.yaml b/devtools/conda-envs/full.yaml index f8fe6b2..7d9016b 100644 --- a/devtools/conda-envs/full.yaml +++ b/devtools/conda-envs/full.yaml @@ -22,7 +22,7 @@ dependencies: - qcportal - qcengine - openeye-toolkits - - gromacs =2023.3=nompi_*_101 + - gromacs =2023.3=nompi_*_103 - intermol - pip: - git+https://github.com/openforcefield/openff-toolkit.git@main