[gmx-users] Autocorrelation functions for distance vector
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 6 12:22:20 CEST 2018
Den 2018-06-06 kl. 11:43, skrev Apramita Chand:
> Dear All,
> I want to calculate the time-dependent autocorrelation function for a
> peptide's end-to-end distance vector . If I use g_dist , it gives me a
> dist.xvg but though -lt option is there, the lifetime.xvg file is not
> Is there any command to calculate the autocorrelation function? ( I am
> using GROMACS version 4.6)
If you are just interested in the fluctuations in the scalar distance
gmx analyze will do the job. gmx rotacf may be an option but not sure
whether it will work. Obviously you are using an old version and there
may be changes in newer versions.
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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