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Tagged with algorithms molecular-dynamics
2 questions
9
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2
answers
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Evaluating the MSD of my simulation
I am running a molecular dynamics simulation of water in TIP3P, and I am storing the positions of my particles in a 2D array called relevant_positions. The number ...
- 4,181
26
votes
2
answers
3k
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What are the "smart algorithms" applied to solve the "curse of dimensionality"?
The "curse of dimensionality" is an ubiquitous issue arising in both electronic structure and quantum molecular dynamics, which refers to the exponential scaling of computational cost with ...
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