On 6/12/12 3:23 PM, Dr. Vitaly V. G. Chaban wrote:
Hello
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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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