[gmx-users] Vibrational frequencies from gromacs trajectory

[David van der Spoel]

Den 2019-11-09 kl. 08:28, skrev Bakary N'tji Diallo:
> Hello
> 
> Can we compute bond and angle vibrational frequencies from a gromacs
> simulation trajectory using gromacs analysis tools or importing the
> trajectory in another simulation analysis package?
> 
> Thanks
> 
Do you mean from MD? In that case a covariance analysis can be done.

To get the pure frequencies it is better to use normal mode analysis.

Please look these items up in the manual!
-- 
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.
http://www.icm.uu.se