The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces
This work addresses the need for efficient and energy-conserving polarization calculations in polarizable molecular simulations, offering a non-iterative alternative to iterative methods.
The paper proposes the Truncated Conjugate Gradient (TCG) method for computing polarization in molecular dynamics, achieving fixed computational cost and enabling analytical forces without energy drift issues. The method is validated for accuracy and energy conservation.
In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in truncating the Conjugate Gradient algorithm at a fixed predetermined order leading to a fixed computational cost and can thus be considered "non-iterative". This gives the possibility to derive analytical forces avoiding the usual energy conservation (i.e. drifts) issues occurring with iterative approaches. A key point concerns the evaluation of the 1