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

TL;DR

The paper introduces the Truncated Conjugate Gradient (TCG) method, a fixed-cost, non-iterative approach for efficiently computing polarization energy and forces in molecular dynamics, ensuring analytical forces and energy conservation.

Contribution

It presents a novel fixed-cost TCG method that avoids iterative convergence issues, enabling fast and accurate polarization calculations with analytical forces in molecular simulations.

Findings

TCG provides a fixed computational cost independent of system size.

The method yields accurate polarization energies and forces.

It improves energy conservation in molecular dynamics simulations.

Abstract

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