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--- exercises:2015_ethz_mmm:alanine_modify [2015/02/27 13:38] – yakutovich
+++ exercises:2015_ethz_mmm:alanine_modify [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 ====== Modification of the dihedral parameters ======
+<note warning>
+TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL:
+you@eulerX ~$ module load courses mmm ; mmm-init
+</note>
 Download the 2.3 exercise into your $HOME folder and unzip it.
@@ Line 96: / Line 101: @@
 In this way you will obtain energy profiles joining the two minima
 <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>
   * 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:
@@ Line 103: / Line 108: @@
 gnuplot> load "mod_ff.gnu"
 </code>
-  * How will the line profile change? Why?
+<note tip>
+How will the line profile change? Why?
+</note>