exercises:2018_uzh_acpc2:mol_sol
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2018_uzh_acpc2:mol_sol [2018/05/08 11:12] – [Ramachandran plot] jglan | exercises:2018_uzh_acpc2:mol_sol [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 5: | Line 5: | ||
We have prepared a CP2K input file '' | We have prepared a CP2K input file '' | ||
- | <note important> | + | <note important> |
Line 67: | Line 67: | ||
* Does IR or dielectric constant match the experimenal value? If not, why? | * Does IR or dielectric constant match the experimenal value? If not, why? | ||
</ | </ | ||
- | |||
===== Ramachandran plot ===== | ===== Ramachandran plot ===== | ||
Line 87: | Line 86: | ||
</ | </ | ||
- | <note important> | + | <note important> |
Line 95: | Line 94: | ||
< | < | ||
- | - The atomic indices defining the dihedral indices in the input file '' | + | - The atomic indices defining the dihedral indices in the input file '' |
- Use '' | - Use '' | ||
- Use gnuplot to plot the potential energy surface (we have provided a script '' | - Use gnuplot to plot the potential energy surface (we have provided a script '' | ||
</ | </ | ||
- | |||
===== Glyala in water ===== | ===== Glyala in water ===== | ||
Now, we will move to a more realistic system - Glyala in water. We will preformed a MD of glyala in water and save the trajectory. | Now, we will move to a more realistic system - Glyala in water. We will preformed a MD of glyala in water and save the trajectory. |
exercises/2018_uzh_acpc2/mol_sol.1525777971.txt.gz · Last modified: 2020/08/21 10:15 (external edit)