Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models.

ABSTRACT: Induced dipole models have proven to be effective tools for simulating electronic polarization effects in biochemical processes, yet their potential has been constrained by energy conservation issue, particularly when historical data is utilized for dipole prediction. This study identifies error outliers as the primary factor causing this failure of energy conservation and proposes a comprehensive scheme to overcome this limitation. Leveraging maximum relative errors as a convergence metric, our data demonstrates that energy conservation can be upheld even when using historical information for dipole predictions. Our study introduces the multi-order extrapolation method to quicken induction iteration and optimize the use of historical data, while also developing the preconditioned conjugat

SUBMITTER: Huang Z 

PROVIDER: S-EPMC10434752 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature