From 6807368bf696471a0431c522a734aa6863027476 Mon Sep 17 00:00:00 2001 From: Your Name Date: Wed, 6 Nov 2024 10:15:05 +0800 Subject: [PATCH] update --- README.md | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/README.md b/README.md index 7bf3e17..1cdc558 100755 --- a/README.md +++ b/README.md @@ -2,6 +2,13 @@ 在容器中使用gpu需要安装：[nvidia-container-toolkit](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/install-guide.html) + +关于gromacs，和使用orca准备topol文件时候需要交互，可以使用python库 [pexpect](https://github.com/pexpect/pexpect) 进行自动化交互安装。[官方文档](https://pexpect.readthedocs.io/en/stable/overview.html) + +```shell +pip install pexpect +``` + 运行命令： ```shell