The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces

The Journal of Chemical Physics
Félix AviatJean-Philip Piquemal

Abstract

In a recent paper [F. Aviat et al., J. Chem. Theory Comput. 13, 180-190 (2017)], 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 analytical gradients, which is more complex than that with a usual solver. In this paper, after reviewing the present state of the art of polarization solvers, we detail a viable strategy for the efficient implementation of the TCG calculation. The complete cost of the approach is then measured as it is tested using a multi-time step scheme and compared to timings using usual iterative approaches. We show that the TCG methods are more efficient than traditional techniques, making it a method of choice for future long molecular dynamics simulations using polarizable force fields where energy conservation matters. We detail the various step...Continue Reading

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Aug 2, 2017·Journal of Chemical Theory and Computation·Daniele LocoJean-Philip Piquemal

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Citations

Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Dec 24, 2019·Frontiers in Molecular Biosciences·Josef Melcr, Jean-Philip Piquemal
Apr 22, 2019·The Journal of Chemical Physics·Dominique Nocito, Gregory J O Beran
May 6, 2021·Journal of Chemical Theory and Computation·Maximilian ScheurerJacob Kongsted
May 8, 2021·Accounts of Chemical Research·Daniele LocoJean-Philip Piquemal
May 31, 2018·Journal of Chemical Theory and Computation·Dominique Nocito, Gregory J O Beran
May 6, 2019·The Journal of Physical Chemistry Letters·Louis LagardèreJean-Philip Piquemal
May 30, 2019·Chemical Reviews·Dmitry BedrovChristian Schröder
Jul 24, 2020·Journal of Chemical Theory and Computation·Patrick GütleinHarald Oberhofer
Sep 4, 2018·Journal of Chemical Theory and Computation·Joshua A RackersJay W Ponder

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