[gmx-users] Re: bond autocorrelation function

[Dr. Vitaly V. G. Chaban]

>>>
>>> Does gmx provide any script to calculate autocorrelation function
>>> for a defined bond (not hydrogen bond autocorrelation function,g_hbond) ?
>>>
>>> Thanks a lot for the information!
>>
>>
>> Assuming that you mean the aucorrelation function (ACF) of the bond
>> length fluctuations around its equilibrium value, I do not think such
>> functionality is provided thus far; but there are a billion of
>> third-party codes capable to derive ACF out of the provided numeric
>> dependency.
>>
>
> Can't g_analyze produce autocorrelation functions?
>
> -Justin
>

Indeed, it should work. And there is hopefully a utility which outputs
bond length versus time.

I did not use g_analyze for ages...

~vitaly