From 6c014855e0d019e9b3fbf8068285c1ff64d6766a Mon Sep 17 00:00:00 2001 From: Erik Lindahl Date: Tue, 12 Dec 2017 23:00:49 +0100 Subject: [PATCH] Documented power spectrum to gmx velacc This option was saved by the bell and my nostalgia for power spectra. The usual recourse is that we get rid of functionality that nobody takes the time to document. Fixes #2019. Change-Id: I09fc5367a59300e2fca780125893fad5c1d72b81 --- src/gromacs/gmxana/gmx_velacc.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/gromacs/gmxana/gmx_velacc.cpp b/src/gromacs/gmxana/gmx_velacc.cpp index 902b9617cf..a13e358a98 100644 --- a/src/gromacs/gmxana/gmx_velacc.cpp +++ b/src/gromacs/gmxana/gmx_velacc.cpp @@ -185,6 +185,9 @@ int gmx_velacc(int argc, char *argv[]) "With option [TT]-mol[tt] the velocity autocorrelation function of", "molecules is calculated. In this case the index group should consist", "of molecule numbers instead of atom numbers.[PAR]", + "By using option [TT]-os[tt] you can also extract the estimated", + "(vibrational) power spectrum, which is the Fourier transform of the", + "velocity autocorrelation function." "Be sure that your trajectory contains frames with velocity information", "(i.e. [TT]nstvout[tt] was set in your original [REF].mdp[ref] file),", "and that the time interval between data collection points is", -- 2.11.4.GIT