Can I read Achieving energy conservation in Poisson–Boltzmann molecular dynamics: Accuracy and precision with finite-difference algorithms on EtoBox?

Achieving energy conservation in Poisson–Boltzmann molecular dynamics: Accuracy and precision with finite-difference algorithms by Jun Wang; Qin Cai; Zhi-Lin Li; Hong-Kai Zhao; Ray Luo is a Physics and Astronomy article available to read on EtoBox.

What is Achieving energy conservation in Poisson–Boltzmann molecular dynamics: Accuracy and precision with finite-difference algorithms about?

Violation of energy conservation in Poisson-Boltzmann molecular dynamics, due to the limited accuracy and precision of numerical methods, is a major bottleneck preventing its wide adoption in biomolecular simulations. We explored the ideas of enforcing interface conditions by the immerse interface method and of removing charge singularity to improve the finite-difference methods. Our analysis of these ideas on an analytical test system shows significant improvement in both energies and forces. Our analysis further indicates the need for more accurate force calculation, especially the boundary force calculation.

Who reads Achieving energy conservation in Poisson–Boltzmann molecular dynamics: Accuracy and precision with finite-difference algorithms?

Author

Jun Wang; Qin Cai; Zhi-Lin Li; Hong-Kai Zhao; Ray Luo

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2009

Language

EN

Field

Physics and Astronomy (Physical Sciences)