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!
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Head of Department, Cell & Molecular Biology, Uppsala University.
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