[gmx-users] speeding up correlation functions?

[Anton Feenstra]

David wrote:
> Hi,
> 
> I want to do an analysis of hbond lifetimes. My 150 simulations contain
> roughly between 50,000 en 1,000,000 different Hbonds, and I have stored
> 10000 frames.  Apart from the memory problems, how does one do 150 times
> half a million autocorrelation functions in finite time?
> 
> Any tips on speeding things up (apart from running on a cluster of 150
> nodes)?

I assume you're already using FFT's?


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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