[gmx-users] nhbdist option in gmx hbond?

Gmx QA gmxquestions at gmail.com
Wed Nov 4 15:14:05 CET 2015



2015-11-03 10:16 GMT+01:00 Gmx QA <gmxquestions at gmail.com>:

> Dear list
> I am interested in the (new?) option nhbdist in gmx hbond. The help text
> says that it can be used to compare the results to Raman Spectroscopy, but
> after some time with Google I can't find any other documentation about what
> is being compared and how the comparison should be done.
> Could someone please point me in the right direction?
> Also, is it possible to calculate a Raman spectra with gromacs from an
> existing trajectory?
> Thanks!
> /PK

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