exercises:2014_uzh_molsim:chp_cu111
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exercise:mm_uzh:chp_cu111 [2014/06/30 14:05] – talirz | exercises:2014_uzh_molsim:chp_cu111 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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The problem with this approach is that the lack of any surfaces makes it very hard for the liquid phase to nucleate in a small cell and within a reasonable simulation time. In such a simulation, melting will typically be observed only at temperatures significantly above $T_m$. | The problem with this approach is that the lack of any surfaces makes it very hard for the liquid phase to nucleate in a small cell and within a reasonable simulation time. In such a simulation, melting will typically be observed only at temperatures significantly above $T_m$. | ||
- | {{ : | + | {{ folded.png? |
Here, we will use the so-called //phase coexistence technique// developed by [[doi> | Here, we will use the so-called //phase coexistence technique// developed by [[doi> | ||
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- Read through section 2.1 of the work by [[doi> | - Read through section 2.1 of the work by [[doi> | ||
- Look inside '' | - Look inside '' | ||
- | - Visualize | + | - Run the geometry optimization, |
- What is the adsorption height of the molecule? | - What is the adsorption height of the molecule? | ||
- In order to calculate the //binding energy// of CHP adsorbed on Cu(111), perform geometry optimizations of the isolated molecule as well as the clean slab. //Hint:// Start from '' | - In order to calculate the //binding energy// of CHP adsorbed on Cu(111), perform geometry optimizations of the isolated molecule as well as the clean slab. //Hint:// Start from '' |
exercises/2014_uzh_molsim/chp_cu111.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1