[gmx-users] Re: bond autocorrelation function
Dr. Vitaly V. G. Chaban
vvchaban at gmail.com
Tue Jun 12 21:23:18 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
Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216
THE UNITED STATES OF AMERICA
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