From 63eb5384f7be0fafc5ac2dbd391f09a5cd831791 Mon Sep 17 00:00:00 2001
From: lingyuzeng <pylyzeng@gmail.com>
Date: Wed, 6 Mar 2024 18:06:38 +0800
Subject: [PATCH] update

---
 runner.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/runner.py b/runner.py
index 5d588aa..4eb6cf2 100755
--- a/runner.py
+++ b/runner.py
@@ -198,7 +198,7 @@ def main(simulation_steps, time_step, pdb_folder_path, bash_script_path, gmxrc_p
 if __name__ == "__main__":
     NSTEPS = 50000  # Example: 50000000 steps
     DT = 0.002  # Example: 2 fs time step
-    PDB_FOLDER_PATH = Path("./pdb_gjm")  # Assuming the PDB files are in a folder named 'pdb_files' in the current directory
+    PDB_FOLDER_PATH = Path("./test") 
     # 传入自定义的bash脚本路径
     CUSTOM_BASH_SCRIPT_PATH = Path('md_gromacs.sh')
     # 传入 GMXRC 文件的路径