update

2024-09-18 15:11:00 +08:00
parent ded062a855
commit 82d60391bf
3 changed files with 7454 additions and 5 deletions
--- a/Dockerfile.gromacs_amber
+++ b/Dockerfile.gromacs_amber
@@ -173,7 +173,7 @@ ENV DOWNLOAD_MINICONDA="False"
 # install ambertools
 RUN <<EOT
 #!/bin/bash
-python3 -m pip install https://blog.csdn.net/GHZ2443063059/article/details/141103550
+python3 -m pip install numpy scipy matplotlib
 # 解压 Amber24
 tar -xjf Amber24.tar.bz2
 # 解压 AmberTools24