Rectangle Congiguration and Optimization plot - #37
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tirthbha wants to merge 3 commits into
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Collaborator
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@tirthbha why are you using two arbitrary variables? a and b can you please explain and why only one variable does not work in this? |
Contributor
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I think it helps to define the two dimensions of the rectangle |
Author
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@reshnashrestha To make the structure more convenient for different dimensions. |
Collaborator
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Can’t we do that with one and altering another based on that? Any way thank you @tirthbha for the effort. I appreciate it. |
Author
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@reshnashrestha Could you please explain what exactly are you looking for? |
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This code helps you to find the optimized potential energy for rectangle configuration of tetramer (Na4Cl4). Moreover, you can plot a graph: potential energy vs optimization steps, which led you to confirm that your prepared system is well minimized.