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Speedup of molecular dynamics simulation with multiple time-step methods.
We demonstrate that the multiple time-step method is more powerful than an explicit thermostat in the context of molecular dynamics simulations. The use of the multiple time-step method enables us to run dynamical trajectories with a time step that is comparable to the slowest motion at a low computational cost, even for a large system. This enables us to study dynamical properties of a system with large time scales, which would normally be unattainable with explicit thermostats. We demonstrate the speedup of the multiple time-step method for the dynamic behavior of hydrated DNA in explicit solvent, by comparing the results obtained using the multiple time-step method with the Andersen method, which is widely used in the implementation of explicit thermostats. The speedup depends on the dynamical properties of the system, and is more pronounced for stiffer systems.
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alanfalcon
All the best but I think I’d rather stay in bed and watch internet porn. That
should take about the same time.
~~~
aeurielesn
Right! You can sleep or do online shopping or read articles or do lots of
other things, but you are not going to watch internet porn because it would
take you too long.
~~~
jstevens87
I’d rather watch porn than do online shopping or read articles. I’d also much
prefer to watch internet porn, but alas I’d rather write a program or clean
this place up or read HN.
~~~
alanfalcon
I’d rather do one of those things than watch porn. Maybe I’ll do it now then
you won’t have to worry about the comment section being overrun with people
commenting on my comment 😉
——
jstevens87
I especially like the bit when he goes from “15 minutes” to “6 seconds”.
~~~
abstractbill
I like how he’s wearing a watch…
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