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SHAKE algorithm

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The SHAKE algorithm is a time integration algorithm for molecular dynamics simulation, devised in [1]. By constraining the motion of atoms that are bonded together, the algorithm allows for larger time steps. After an initial Verlet time step, bond lengths are maintained by adding a correcting force.

References

  1. ^ JP Ryckaert, G Ciccotti, HJC Berendsen. Numerical integration of the Cartesian equations of motion of a system with constraints: molecular. J. Comput. Phys, 1977
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