[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
> generated.
> Is there any command to calculate the autocorrelation function? ( I am
> using GROMACS version 4.6)
> Regards,
> Apramita
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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