On 2010-02-27 09.31, Ramachandran G wrote:
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?
The correlation time is a result from the calculation. There are many
definitions possible. One is the integral of C(t). JPCB 110 (2006) p.
4393 gives explanations for hbonds.
best
Rama
On Fri, Feb 26, 2010 at 10:03 PM, David van der Spoel
<sp...@xray.bmc.uu.se <mailto:sp...@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
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