exercises:2015_ethz_mmm:alanine_modify
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exercises:2015_ethz_mmm:alanine_modify [2015/02/27 13:38] – yakutovich | exercises:2015_ethz_mmm:alanine_modify [2015/03/03 22:27] – dpasserone | ||
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====== Modification of the dihedral parameters ====== | ====== Modification of the dihedral parameters ====== | ||
+ | |||
+ | <note warning> | ||
+ | TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE IN DANIELE PASSERONE DIR) IN THE INTERACTIVE SHELL: | ||
+ | you@eulerX ~$ . ~danielep/ | ||
+ | </ | ||
Download the 2.3 exercise into your $HOME folder and unzip it. | 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 | 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 |
</ | </ | ||
* The **mod_ff.gnu** file will plot all that, and the shape of the harmonic dihedral potential. Use this time the command "load " | * The **mod_ff.gnu** file will plot all that, and the shape of the harmonic dihedral potential. Use this time the command "load " |
exercises/2015_ethz_mmm/alanine_modify.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1