exercises:2014_ethz_mmm:c2h2_bond_energy
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| exercise:c2h2_bond_energy [2014/06/09 23:04] – dpasserone | exercise:2014_ethz_mmm:c2h2_bond_energy [2014/10/15 13:26] – oschuett | ||
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| In this exercise you will test the general AMBER force field, which is suitable for a large class of molecules. In this example you will compute the classical energy of a simple acetylene molecule and apply small variations to the C-C bond lengths. | In this exercise you will test the general AMBER force field, which is suitable for a large class of molecules. In this example you will compute the classical energy of a simple acetylene molecule and apply small variations to the C-C bond lengths. | ||
| <note tip> | <note tip> | ||
| - | All files of this exercise (**input and scripts are all commented**) can be downloaded from the wiki: {{:exercise:exercise_2.1.zip|}} | + | All files of this exercise (**input and scripts are all commented**) can be downloaded from the wiki: {{exercise_2.1.zip|}} |
| </ | </ | ||
| Please copy them to your directory. The input file structure is the following: | Please copy them to your directory. The input file structure is the following: | ||
exercises/2014_ethz_mmm/c2h2_bond_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1