Solution LAB2 guanine: Difference between revisions
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In few steps we have our relaxed geometry that we can save in .xyz format using: | In few steps we have our relaxed geometry that we can save in .xyz format using: | ||
File-->Save as-->select .xyz format and save in your disk | File-->Save as-->select .xyz format and save in your disk as guanine_FF.xyz | ||
Revision as of 11:35, 18 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise1
- Once you have Avogadro installed, open it and let's use the molecular builder to visualise a Guanine molecule:
Build --> Insert-->Fragment-->nucleobases-->guanine
Click on the selection settings "arrow" and right click to visualise the molecule.
Clicking on manipulate settings "hand" you can then rotate the molecule.
- Now we perform a classical relaxation using an Avogadro built-in Force Filed
Extension-->Molecular Mechanics and we choose a FF
Extension-->Optimize geometry
In few steps we have our relaxed geometry that we can save in .xyz format using:
File-->Save as-->select .xyz format and save in your disk as guanine_FF.xyz