A penalty function method for constrained molecular dynamics simulation

MaRDI QIDQ4913881zbMATH OpenFDO

Authors Ajith Gunaratne, Zhijun Wu

Publication date 17 April 2013

Full work available at URL http://www.math.ualberta.ca/ijnam/Volume8.htm

zbMATH Keywords

constrained molecular dynamicsLagrange multipliers methodpenalty function methodshake algorithmVerlet algorithm

Mathematics Subject Classification ID

Statistical mechanics of polymers (82D60) Applications of mathematical programming (90C90)

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Cited in

(3)

• Modified potential energy functions for constrained molecular dynamics
• Compensating mass matrix potential for constrained molecular dynamics
• A generalized non-iterative matrix method for constraint molecular dynamics simulations

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• CHARMM

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