Re: [ESPResSo] setmd skin

[Burkhard Duenweg]

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Hello,

the time step of 0.012 is pretty precisely the stability limit
of the Langevin-thermostatted Kremer-Grest model. Generations
of simulators have repeatedly observed this. That the simulation
explodes has to do with the positive Ljapunov exponents of the
intrinsically nonlinear dynamics of the MD. And it is quite
typical that the "transition" is fairly sharp. But this has
nothing to do with the skin. You should, at delta t = 0.013,
ALWAYS observe a blowing up - regardless of the value of the
skin.

Best regards
Burkhard.

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| Burkhard Duenweg             e-mail: address@hidden   |
| Max-Planck-Institut          Phone:      +49-6131-379-198        |
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| Germany                                                          |
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