exercises:2014_ethz_mmm:alanine_dipeptide
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| exercise:alanine_dipeptide [2014/06/09 23:03] – dpasserone | exercise:alanine_dipeptide [2014/06/09 23:05] – dpasserone | ||
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| In this exercise you will obtain a simplified version of the above potential energy surface, obtained in a very similar way as in the paper. You will constrain the angles at fixed values using a strong harmonic potential, and optimize all other degrees of freedom. From this, a grid of energies will be built, and the energy diagram (Ramachandran plot) will be constructed. | In this exercise you will obtain a simplified version of the above potential energy surface, obtained in a very similar way as in the paper. You will constrain the angles at fixed values using a strong harmonic potential, and optimize all other degrees of freedom. From this, a grid of energies will be built, and the energy diagram (Ramachandran plot) will be constructed. | ||
| - | <note tip> Create a new directory for this exercise, and copy there the files that you can download from the wiki: {{exercise: | + | <note tip> Create a new directory for this exercise, and copy there the files (** all commented **) that you can download from the wiki: {{exercise: |
| < | < | ||
exercises/2014_ethz_mmm/alanine_dipeptide.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1