| commit | 5cd759f24e237f2e90e88895e5f0c4d37d421ea4 | |
| author | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Tue, 28 Feb 2012 20:53:28 +0000 (28 21:53 +0100) | ||
| committer | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Sat, 10 Mar 2012 14:06:54 +0000 (10 15:06 +0100) | ||
| tree | cbfbf3c4885936522b4d8372d819cd2b29b0ca1a | treesnapshot (tar.gz zip) |
| parent | 827065b9e9d817c5779490b0b6e24f2cb5a95283 | commitdiff |
Vibration spectra from velocity ACF or Normal modes.
The velocity autocorrelation function can be converted into
a vibrational spectrum by performing a fourier transform
and plotting the amplitude squared as a function of
frequency or wavenumber. This has now been automated in
g_velacc with the -os flag. Likewise, an option -os
has been added to the g_nmeig program to produce a spectrum
based on the harmonic approximation.
Change-Id: I7e3d669b9108e3a91856ff20688f6216a035bf4a
The velocity autocorrelation function can be converted into
a vibrational spectrum by performing a fourier transform
and plotting the amplitude squared as a function of
frequency or wavenumber. This has now been automated in
g_velacc with the -os flag. Likewise, an option -os
has been added to the g_nmeig program to produce a spectrum
based on the harmonic approximation.
Change-Id: I7e3d669b9108e3a91856ff20688f6216a035bf4a
| src/tools/gmx_nmeig.c | diffblobblamehistory | |
| src/tools/gmx_velacc.c | diffblobblamehistory |