espressopp/espressopp

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bench/polymer_melt/README

Summary

Maintainability
Test Coverage
The simulation parameters of the polymer melt benchmark are:

number of particles = 40000
density = 0.85
rc = 1.12
dt = 0.01
steps = 1000
T = 1.0 (Langevin)

The skin size should be taken as the default for each code. For
most codes this is 0.3. The WCA potential is shifted at rc. The
connectivity of the polymers is maintained through FENE bonds
while an angular potential may be used to treat semi-flexible
chains.