espressopp.standard_system.PolymerMelt¶
-
espressopp.standard_system.
PolymerMelt
(num_chains, monomers_per_chain, box, bondlen, rc, skin, dt, epsilon, sigma, shift, temperature, xyzfilename, xyzrfilename)¶ Parameters: - num_chains –
- monomers_per_chain –
- box – (default: (000))
- bondlen (real) – (default: 0.97)
- rc (real) – (default: 1.12246)
- skin (real) – (default: 0.3)
- dt (real) – (default: 0.005)
- epsilon (real) – (default: 1.0)
- sigma (real) – (default: 1.0)
- shift – (default: ‘auto’)
- temperature – (default: None)
- xyzfilename – (default: None)
- xyzrfilename – (default: None)
returns random walk polymer melt system and integrator: if tempearture is != None then Langevin thermostat is set to temperature (gamma is 1.0)