Skip to Main content Skip to Navigation
Journal articles

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

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. key point concerns the evaluation of the analytical gradients, which is more complex than with an 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 gradients calculation. The complete cost of the approach is then mesured as it is tested using a multi-timestep scheme and compared to timings using usual iterative approaches. We show that the TCG method is more efficient than traditional techniques, making it a method of choice for future long molecular dynamics simulations using polarizable force fi elds where energy conservation matters. We detail the various steps required for the implementation of the complete method by software developers.
Complete list of metadatas

Cited literature [9 references]  Display  Hide  Download

https://hal.archives-ouvertes.fr/hal-01571663
Contributor : Jean-Philip Piquemal <>
Submitted on : Thursday, August 3, 2017 - 7:19:01 PM
Last modification on : Tuesday, December 24, 2019 - 12:40:04 PM

Files

fastgrad.pdf
Files produced by the author(s)

Identifiers

Citation

Félix Aviat, Louis Lagardère, Jean-Philip Piquemal. The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces. Journal of Chemical Physics, American Institute of Physics, 2017, 147 (16), pp.161724. ⟨10.1063/1.4985911⟩. ⟨hal-01571663v1⟩

Share

Metrics

Record views

178

Files downloads

28