论文信息 - Singularity free algorithm for molecular dynamics simulation of rigid polyatomics

Singularity free algorithm for molecular dynamics simulation of rigid polyatomics

Using a transformation of the rigid body equations of motion due to Evans [4], a new algorithm is presented for the molecular dynamics simulation of rigid polyatomic molecules. The algorithm consists of solving the eulerian rigid body equations, using quaternions to represent orientations, by a fifth-order predictor corrector method. Compared to previous methods, it is shown that this algorithm leads to an order of magnitude increase in computing speed.

Sohail Murad | Denis J. Evans | S. Murad | D. Evans

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