On 2010-12-08 20.51, samue...@ifi.unicamp.br wrote:
Hello Dr. David
gromacs calculate correlation function per atom with as velocity
autocorrelation function and self - van hove correlation function in long
time (
0.1 microsenconds ) beacuse a work with supercooled liquids, of method is
on the fly our post-processing file use FFT. If is on the fly you can
send information of method and algorithm.
I hope your help
thank you very much
Bye
Samuel
First, please ask further questions on the mailing list.
GROMACS computes ACFs after compiling the data in one array. If you have
memory problems the simplest solution is to either buy more memory or to
split the calculation over molecules.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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