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exercises:2015_ethz_mmm:alanine_modify

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exercises:2015_ethz_mmm:alanine_modify [2015/02/27 13:38] – yakutovichexercises:2015_ethz_mmm:alanine_modify [2015/02/27 15:02] – yakutovich
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 In this way you will obtain energy profiles joining the two minima  In this way you will obtain energy profiles joining the two minima 
 <note tip> <note tip>
-Would it be an idea to do a nudged elastic band?+Could you expain an idea how to setup a nudged elastic band simulation to study the reaction pathway from **A** to the **B** point?
 </note> </note>
   * The **mod_ff.gnu** file will plot all that, and the shape of the harmonic dihedral potential. Use this time the command "load "mod_ff.gnu" from within gnuplot:   * The **mod_ff.gnu** file will plot all that, and the shape of the harmonic dihedral potential. Use this time the command "load "mod_ff.gnu" from within gnuplot:
exercises/2015_ethz_mmm/alanine_modify.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1