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 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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 THE INTERACTIVE SHELL: | ||
| + | you@eulerX ~$ module load courses mmm ; mmm-init | ||
| + | </ | ||
| + | |||
| 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 " | ||
| Line 103: | Line 108: | ||
| gnuplot> load " | gnuplot> load " | ||
| </ | </ | ||
| - | * How will the line profile change? Why? | + | <note tip> |
| + | How will the line profile change? Why? | ||
| + | </ | ||
exercises/2015_ethz_mmm/alanine_modify.1425044314.txt.gz · Last modified: 2020/08/21 10:14 (external edit)