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In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposedthe Truncated Conjugate Gradient (TCG) approach to compute the polarizationenergy and forces in polarizable molecular simulations. The method consists intruncating the Conjugate Gradient algorithm at a fixed predetermined orderleading to a fixed computational cost and can thus be considered"non-iterative". This gives the possibility to derive analytical forcesavoiding the usual energy conservation (i.e. drifts) issues occurring withiterative approaches. A key point concerns the evaluation of the 1

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost  Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of  Analytical Forces