engleski

Use improved gradient descent in irregular boundary conditions in molecular dynamics

An improvement is made on the adaptive step size of the gradient Descent (GD). We propose that the improved GD can be used in Molecular Dynamics (MD) to determine the shortest distance between an irregular curve (described in high-order equation) and a point outside the curve, that we show that it can solve the problem with affordable computational power and high accuracy (an average of 1% error in around 30 iterations).

Molecular Dynamics

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