Use Improved Gradient Descent in Irregular Boundary Conditions in Molecular Dynamics

Fang Su; Shirosh Tissera; Tomas Lukas; Ante Munjiza

doi:10.4028/www.scientific.net/AMM.598.476

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 598Use Improved Gradient Descent in Irregular...

Use Improved Gradient Descent in Irregular Boundary Conditions in Molecular Dynamics

Abstract:

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).

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Periodical:

Applied Mechanics and Materials (Volume 598)

Pages:

476-480

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.598.476

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Online since:

July 2014

Authors:

Fang Su*, Shirosh Tissera, Tomas Lukas, Ante Munjiza

Keywords:

Adaptive Step Size, Gradient Descent, Irregular Boundary Condition, MD

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* - Corresponding Author

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