exercises:2016_uzh_cmest:first_simulation_run
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exercises:2016_uzh_cmest:first_simulation_run [2016/09/22 14:38] – [Part I: Single Point (Energy) calculation] tmueller | exercises:2016_uzh_cmest:first_simulation_run [2016/09/28 13:26] – tmueller | ||
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To get you started, we will do a simple exercise using Molecular Mechanics (that is: a classical approach). The point is to get familiar with the options, organizing and editing the input file and analyze the output. | To get you started, we will do a simple exercise using Molecular Mechanics (that is: a classical approach). The point is to get familiar with the options, organizing and editing the input file and analyze the output. | ||
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====== Computation of the Lennard Jones curve ====== | ====== Computation of the Lennard Jones curve ====== | ||
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Additonal parameters for Neon (Ne) and combination rules to obtain new parameters are provided in Part III and IV. | Additonal parameters for Neon (Ne) and combination rules to obtain new parameters are provided in Part III and IV. | ||
- | You are expected to hand in the respective plots plus answers to the questions. The format can be either | + | You are expected to hand in the respective plots by email, |
===== Part I: Single Point (Energy) calculation ===== | ===== Part I: Single Point (Energy) calculation ===== | ||
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**** ** ******* | **** ** ******* | ||
[...] | [...] | ||
- | ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): | + | ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): |
[...] | [...] | ||
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If you get the closing banner you know that CP2K finished. | If you get the closing banner you know that CP2K finished. | ||
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- | <note warning> | ||
The following line tells you the result: | The following line tells you the result: | ||
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To convert from //Kelvin// to //Hartree// you have to multiply with the Boltzmann constant $ k_\text{b} = 3.1668154 \cdot 10^{-6} \frac{E_\text{H}}{\text{K}} $ . | To convert from //Kelvin// to //Hartree// you have to multiply with the Boltzmann constant $ k_\text{b} = 3.1668154 \cdot 10^{-6} \frac{E_\text{H}}{\text{K}} $ . | ||
+ | <note warning> | ||
===== Part II: Computation of the LJ energy curve ===== | ===== Part II: Computation of the LJ energy curve ===== | ||
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Plot again the energy curve. | Plot again the energy curve. | ||
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+ | ====== Tips & Tricks ====== | ||
exercises/2016_uzh_cmest/first_simulation_run.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1