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uhoh
uhoh
7:59 AM
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Q: How to apply FIRE to many atoms where P = F · v seems to be a vector rather than a scalar? (if P>0 then:)

uhohIntroduction/Preamble @SusiLehtola's answer to Basics of numerical energy minimization techniques used in molecular dynamics? mentions conjugate gradients, BFGS for energy minimization, Metropolis Monte Carlo, and the FIRE algorithm for dynamical simulations. The FIRE algorithm was introduced in ...

molecular-dynamics mathematical-modeling
asked in matter modeling SE
 
 
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Loong
Loong
9:00 AM
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