[gmx-users] Re: bond autocorrelation function
Justin A. Lemkul
jalemkul at vt.edu
Tue Jun 12 21:27:29 CEST 2012
On 6/12/12 3:23 PM, Dr. Vitaly V. G. Chaban wrote:
>> 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?
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users