Update README.md

README.md

@@ -216,6 +216,15 @@ umbrella_integration.py
 For example, the code below creates an input file using all files of 
 format pdo_*.dat in the folder /Documents/PMFsimulations/.
 
+fc = 500.0 # kJ mol-1 nm-2
+run_data = []
+for f in glob.glob("/Documents/PMFsimulations/pdo_*.dat"):
+    window_center = float(basename(f).split(“_”)[2])
+    run_data.append( (f, window_center, fc) )
+    ui_input_lines = generate_ui_input_lines_merged(run_data, shift=False)
+    write_output_file("/Documents/PMFsimulations/pdo_merged_ui_input.dat", ui_input_lines)
+
+
 To generate the ‘merged’ input file the following data is written:
 col 1 = the force constant, eg. 500 kJ mol-1 nm-2
 col 2 = center of umbrella potential for each data set. taken from the 
@@ -230,12 +239,3 @@ The merged input file is written to
 
 If shift = true, the instantaneous positions (col 4) are shifted by 
 the value in the variable window_center (col). 
-
-fc = 500.0 # kJ mol-1 nm-2
-run_data = []
-for f in glob.glob("/Documents/PMFsimulations/pdo_*.dat"):
-    window_center = float(basename(f).split(“_”)[2])
-    run_data.append( (f, window_center, fc) )
-    ui_input_lines = generate_ui_input_lines_merged(run_data, shift=False)
-    write_output_file("/Documents/PMFsimulations/pdo_merged_ui_input.dat", ui_input_lines)
-