dir

main.py

@@ -61,7 +61,7 @@ def run_leap(fileName, path):
     os.system("tleap -f "+path+"leap.in >> "+path+"leap.out")
 
 def convert_to_amber_format(pdbName):
-    fileName, path = pdbName+'.pdb', './'
+    fileName, path = pdbName+'.pdb', ''
     os.system("pdb4amber -i "+fileName+" -p -y -o "+path+"4amb.pdb -l "+path+"pdb4amber_protein.log")
     run_leap(fileName, path)
     traj = pt.iterload(path+'exp.crd', top = path+'exp.top')