[gmx-users] correlation function 'time value' ?

Ramachandran G gtrama at gmail.com
Sat Feb 27 09:31:22 CET 2010

Dear Dr. van der Spoel:

Thanks for the clarification in your reply. One more thing I was just
curious is that, for C(t) = < f(x).f(x+t) >,
what is the default value for t, which is often called "correlation time",
in gromacs for correlation function calculation, especially in "g_hbond",
and/or is it possible to customize the t in gromacs?


On Fri, Feb 26, 2010 at 10:03 PM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:

> On 2010-02-27 03.27, Ramachandran G wrote:
>> Hi gromacs users:
>>      As you know autocorrelation function  C(t)
>>                                      C(t) = <f(0).f(t)>
>> 't' value can start from 0 but, i would like to know what value does
>> gromacs use, more specifically for g_hbond.
>> Can anyone help me? Thank  you.
>> Rama
>>  The <> tell you that all time origins x are used, so
> C(t) = < f(x).f(x+t) >_x
> --
> 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
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Postdoctoral Research Scholar,
Department of Chemistry,
University of Nevada, Reno.
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