[gmx-users] negative HB lifetime

[Erik Marklund]

Hi,

To clarify: Note that the ACF should approach zero for large t. It seems your ACF isn't approaching zero in the way that fits with Luzar and Chandler's model. The reason for that may be insufficient sampling of hydrogen bonds over time, in which case you need more data either by extending the simulations or using larger analysis groups if possible; or perhaps you save the coordinated too infrequently, which makes a bad ACF. Alternatively, the hb-kinetics in your system isn't well described by the kinetic model, in which case better sampling will not help you.

Erik

On 21 Apr 2014, at 15:51, Erik Marklund <erik.marklund at chem.ox.ac.uk> wrote:

> Hi,
> 
> Yes. Or use larger analysis groups if possible.
> 
> Kind regards,
> Erik
> 
> On 17 Apr 2014, at 10:58, Djamila <benrezkallah at gmail.com> wrote:
> 
>> Thanks Erik;
>> You're alright, The problem is in the ACF; it falls dramatically to zero.
>> In this case, what's the solution? should I extend my simulation to more
>> time?
>> Thanks
>> 
>> Djamila
>> 
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