exercises:2016_uzh_cmest:first_simulation_run
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| exercises:2016_uzh_cmest:first_simulation_run [2016/09/22 14:43] – [Computation of the Lennard Jones curve] 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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| **** ** ******* | **** ** ******* | ||
| [...] | [...] | ||
| - | ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): | + | ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): |
| [...] | [...] | ||
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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