[gmx-users] Re: bond autocorrelation function
Dr. Vitaly V. G. Chaban
vvchaban at gmail.com
Tue Jun 12 22:39:43 CEST 2012
>>> 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
> Can't g_analyze produce autocorrelation functions?
Indeed, it should work. And there is hopefully a utility which outputs
bond length versus time.
I did not use g_analyze for ages...
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