A penalty function method for constrained molecular dynamics simulation

Gunaratne, AjithWu, Zhijun2016-04-262016-04-262008-01https://hdl.handle.net/11299/1797821 online resource (PDF, 22 pages, includes illustrations)enConstrained molecular dynamicsVerlet algorithmShake algorithmLagrange multipliers methodPenalty function method(MSC2000)35R35(MSC2000)49J40(MSC2000)60G40A penalty function method for constrained molecular dynamics simulationPreprint