From 8d7d1e766d9e3ff4138d755d427686f089954e38 Mon Sep 17 00:00:00 2001
From: mm644706215 <ze.ga@qq.com>
Date: Sat, 18 Jan 2025 21:41:53 +0800
Subject: [PATCH] unfinish

---
 Dockerfile.4.pyautofep | 23 +++++++++++++++++++++++
 Dockerfile.5.mmgbsa    |  0
 2 files changed, 23 insertions(+)
 create mode 100644 Dockerfile.4.pyautofep
 create mode 100644 Dockerfile.5.mmgbsa

diff --git a/Dockerfile.4.pyautofep b/Dockerfile.4.pyautofep
new file mode 100644
index 0000000..7856abe
--- /dev/null
+++ b/Dockerfile.4.pyautofep
@@ -0,0 +1,23 @@
+# syntax=docker/dockerfile:1.3-labs
+# NOTE: Building this image requires Docker version >= 23.0.
+
+# Stage 1: Build environment
+ARG TAG_VERSION
+ARG BASE
+FROM ${BASE}:${TAG_VERSION} AS build-env
+
+# Install PyAutoFEP
+RUN <<EOT
+#!/bin/bash
+git clone https://github.com/luancarvalhomartins/PyAutoFEP.git
+EOT
+
+# Install AmberTools and Amber
+COPY file/Amber24.tar.bz2 file/AmberTools24.tar.bz2 /root
+RUN <<EOT
+#!/bin/bash
+tar -xjvf Amber24.tar.bz2
+tar -xjvf AmberTools24.tar.bz2
+EOT
+
+# install mmgbsa
\ No newline at end of file
diff --git a/Dockerfile.5.mmgbsa b/Dockerfile.5.mmgbsa
new file mode 100644
index 0000000..e69de29