• generate reasonable clusters of 6 water molecules
• add random noise to coordinates using wiggle_water.py
• parse coordinates from g09 outfiles of relaxed clusters
• create pairs of clusters and perform SP calculations on them at various distances ranging from 4 AA (almost overlap) to ca 8 AA (too far)
• parse the energy curves of each pair

Simulate DPD binary mixture or diblock copolymer melt, as researched in Groot and Madden, JCP, 1998.

Scripts:

• gen_diblock_copolymer.py
• gen_binmixt.py
• gen_random_poly.py
• order_param.py

• Python3: sudo pip3 install numpy docopt

Compile f_rdf.f90 using f2py3 -c f_rdf.f90 -m f_rdf