Clearifications in README

examples/DropletCollision/README.md

@@ -4,14 +4,14 @@
 Two spherical liquid droplets (LJTS) are set in vapor next to each other. A macroscopic velocity was assigned to them so that they will collide eventually.
 
 ## Setup
-The provided script will setup the initial checkpoint including the two droplets. To make the script run, make sure that the ls1 python toolbox [ppls1](https://github.com/ls1mardyn/ls1-mardyn/tree/master/tools/ppls1/ppls1) works properly. Change the paths in the python script according to the present system.
+The provided [script](dropColl_MD_setup.py) will setup the initial checkpoint including the two droplets. To make the script run, make sure that the ls1 python toolbox [ppls1](../../tools/ppls1/ppls1) works properly. Change the [paths](dropColl_MD_setup.py#L314-L321) in the python script once according to the present system. In the following, only the settings in the [configuration section](dropColl_MD_setup.py#L292-L295) (e.g. radius) have to be changed. By running the script, all the setup of the main simulation will be done automatically.
 
 ## Steps
-The script will execute three steps, represented in the specified working folder as `s1_Bulk-Liquid`, `s2_Droplet-Equi`, and `s3_Droplet_Collision`.
+The script will execute the two initialization steps of the simulation, represented in the specified working folder as `s1_Bulk-Liquid` and `s2_Droplet-Equi`. It will also prepare the main simulation `s3_Droplet_Collision` for execution.
 1. Equilibration of a bulk liquid
-2. Bulk liquid is replicated and a droplet is cut out of it. An equilibration simulation for the droplet is executed. Make sure, the steps of equilibration were sufficient (check `Upot` over timesteps).
+2. Bulk liquid is replicated and a droplet is cut out of it. An equilibration simulation for the droplet is executed. Make sure, the number of steps of equilibration was sufficient by checking if `Upot` is constant (besides normal fluctuations) over timesteps). Depending on the droplet size, this step can require a lot of RAM. A future workaround could be to use the object generators of ls1 mardyn for setting up the drop.
 3. The droplet is duplicated and a macroscopic velocity is assigned respectively.
-4. The production simulation as to be started manually from the folder `s3_Droplet_Collision`. Before, the whole simulation folder could be copied to a supercomputer.
+4. The production simulation has to be started manually from the folder `s3_Droplet_Collision`. Before, the whole simulation folder could be copied to a supercomputer.
 
 ## Variability
 Just change the parameters like radius or velocity in the python script. The script should take care about the rest.

examples/DropletCollision/dropColl_MD_setup.py

@@ -286,15 +286,19 @@ def duplicate_droplet(in_file_path, out_file_path):
 #%% Main program which can be called from the command line
 if __name__ == '__main__':
 
-
+    ###########################################################################
+    ############################## CONFIGURATION ##############################
+    ###########################################################################
+
     #%% Initial conditions
 
     radius = 30        # Approximate radius of droplet
     v_rel = 2.0        # Relative velocity of droplets; each droplet gets 0.5*v_rel assigned
     temperature = 0.7  # Initial temperature of system
     distance = 10      # Distance between droplets measured between surfaces
 
-
+    ############################ END CONFIGURATION ############################
+
     # Other
     num_reps = 10
     timestep = 0.003647347

tools/ppls1/ppls1/exp/chp.py

@@ -84,8 +84,6 @@ def exp_chp_bin_DF(fname, chp, append=False):
     else:
         writeMode = 'wb'
 
-    #numParticles=len(chp)
-    #print('numParticles=',numParticles)
     with open(fname, writeMode) as f:
         ba=bytearray()
         for pi, row in chp.iterrows():