From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Nov 04 2010 - 08:59:45 CDT
On Thu, Nov 4, 2010 at 9:11 AM, Hannes Loeffler
> On Thu, 4 Nov 2010 13:55:28 +0800
> Jun Zhang <coolrainbow_at_yahoo.cn> wrote:
>> Hello everyone:
>> I would like to calculate the HB correlation function according to:
>> in "Nature,379:55-57". However, I have been convoluted by the meaning
>> of <>: Is it an average over all atom pair at a particular time or
>> over the entire trajectory for a particular pair? I prefer the second
>> definition, but I am not sure. Please help me. Thank you in advance.
> I guess what you are asking is whether the angle brackets denote an
> ensemble average or a time average. But in the context of the paper
> cited above wouldn't you want to average over all water molecules at
> some stage anyway (obviously assuming that all water molecules are
> equivalent)? In other words, time average or ensemble average first or
> the other way round? I would think, mathematically speaking, that
> should not make any difference (or am I wrong?). Eventually, think
> about the situation where you have only a single HB pair.
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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