# Open SourceMolecular Dynamics

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exercises:2016_uzh_cmest:path_optimization_neb

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 exercises:2016_uzh_cmest:path_optimization_neb [2016/10/20 20:10]tmueller [Vibrational analysis] exercises:2016_uzh_cmest:path_optimization_neb [2016/10/31 08:23] (current)tmueller [Vibrational analysis] Both sides previous revision Previous revision 2016/10/31 08:23 tmueller [Vibrational analysis] 2016/10/20 20:10 tmueller [Vibrational analysis] 2016/10/20 19:39 tmueller [Vibrational analysis] 2016/10/20 19:30 tmueller [Visualize the trajectory and plot the energy curve] 2016/10/20 19:28 tmueller [Visualize the trajectory] 2016/10/20 18:24 tmueller [Visualize the trajectory] 2016/10/20 18:22 tmueller 2016/10/20 18:01 tmueller 2016/10/20 17:55 tmueller 2016/10/20 16:16 tmueller 2016/10/20 16:03 tmueller 2016/10/20 11:21 tmueller 2016/10/20 11:20 tmueller 2016/10/20 11:19 tmueller created 2016/10/31 08:23 tmueller [Vibrational analysis] 2016/10/20 20:10 tmueller [Vibrational analysis] 2016/10/20 19:39 tmueller [Vibrational analysis] 2016/10/20 19:30 tmueller [Visualize the trajectory and plot the energy curve] 2016/10/20 19:28 tmueller [Visualize the trajectory] 2016/10/20 18:24 tmueller [Visualize the trajectory] 2016/10/20 18:22 tmueller 2016/10/20 18:01 tmueller 2016/10/20 17:55 tmueller 2016/10/20 16:16 tmueller 2016/10/20 16:03 tmueller 2016/10/20 11:21 tmueller 2016/10/20 11:20 tmueller 2016/10/20 11:19 tmueller created Line 314: Line 314: Now repeat the same steps presented here for the bead with the lowest energy. What is now the first frequency you get in the list? Is this geometry stable? Now repeat the same steps presented here for the bead with the lowest energy. What is now the first frequency you get in the list? Is this geometry stable? + Please note: while you should get only 18 different frequencies you get 21 instead. That means that 3 frequencies are global rotations instead of modes in the molecule and should be ignored when looking for negative frequencies to identify whether a conformer is stable or not.