[gmx-users] Re: correlation function

[David van der Spoel]

On 2010-12-08 20.51, samuelif at 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.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se