exercises:2014_uzh_molsim:h2o_md
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
| exercise:mm_uzh:h2o_md [2014/05/05 18:01] – talirz | exercise:mm_uzh:h2o_md [2014/05/21 20:42] – talirz | ||
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| * Check that the MD is energy conserving and // | * Check that the MD is energy conserving and // | ||
| - | * FIXME additional question | ||
| </ | </ | ||
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| * Plot $g_{O-O}(r)$ at 200, 300 and 400 K into the same graph. | * Plot $g_{O-O}(r)$ at 200, 300 and 400 K into the same graph. | ||
| * What are the differences in the height of the first peak? | * What are the differences in the height of the first peak? | ||
| - | * What does this say about the structure of the liquid and is this expected? | + | * What does this say about the structure of the liquid and is this expected? |
| * Compare to experimental data '' | * Compare to experimental data '' | ||
| </ | </ | ||
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| * What are the approximate frequencies of the stretching and bending modes? | * What are the approximate frequencies of the stretching and bending modes? | ||
| - | * How do they compare to the normal mode frequencies of the isolated molecule? Use a longer simulation time (e.g. 40 ps) to obtain a clearer spectrum. | + | * How do they compare to the normal mode frequencies of the isolated molecule |
| * Perform a simulation with a larger time step (e.g. 1.5 fs). What is the effect on the spectrum? Provide graphs of both spectra in the report. | * Perform a simulation with a larger time step (e.g. 1.5 fs). What is the effect on the spectrum? Provide graphs of both spectra in the report. | ||
| * Compare with Figure 3 in the paper of Praprotnik et al. | * Compare with Figure 3 in the paper of Praprotnik et al. | ||
| </ | </ | ||
exercises/2014_uzh_molsim/h2o_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1