[gmx-users] speeding up correlation functions?

David spoel at xray.bmc.uu.se
Sun May 18 22:47:00 CEST 2003


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
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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