Hello gmx-ers I am a little confused about the units for the normal mode eigenfrequencies output by g_nmeig. In a previous post, Berk wrote: "The unit is ps^-2 for mass-weighted, amu ps^-2 for non mass weighted. In the CVS code it is cm^-1, which is written in the xvg file" I have tried both versions 3.3 and 3.3.1, and the units I get for the mass-weighted NMA eigenfrequencies is [cm/s-1/N]. I do not understand if this is a time-frequency or a mass-weighted cm^-1 unit. If the frequencies are in ps-2, how to convert it to the wavenumber cm-1? Any help would be appreciated. Cheers Jon Ellis ---------------------------------------- Jon Ellis PhD Candidate, Thompson Group Institute of Biomaterials and Biomedical Engineering/Dept of Chemistry University of Toronto Lash Miller 147 (416) 978-6568 ---------------------------------------- |
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