>>> >>> 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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
