Singularity-free constraint on molecular dynamics beyond Lagrange multiplier
Tomonori Hirano, Lin Wang, Akihiro Morita · Molecular Simulation · 2018
We propose a constraint algorithm of molecular dynamics (MD) in the case that the Lagrange multipliers would bring about singularity, such as the constraint of linear molecules. Present extension to allow for the singular constraints is readily implemented in MD programs, and demonstrates stable and efficient performance to treat various singular constraints during the MD simulation.