These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
9. Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics. Cawkwell MJ; Coe JD; Yadav SK; Liu XY; Niklasson AM J Chem Theory Comput; 2015 Jun; 11(6):2697-704. PubMed ID: 26575565 [TBL] [Abstract][Full Text] [Related]
10. Geometric integration in Born-Oppenheimer molecular dynamics. Odell A; Delin A; Johansson B; Cawkwell MJ; Niklasson AM J Chem Phys; 2011 Dec; 135(22):224105. PubMed ID: 22168678 [TBL] [Abstract][Full Text] [Related]
11. Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model. Lemkul JA; Roux B; van der Spoel D; MacKerell AD J Comput Chem; 2015 Jul; 36(19):1473-9. PubMed ID: 25962472 [TBL] [Abstract][Full Text] [Related]
18. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction. Albaugh A; Demerdash O; Head-Gordon T J Chem Phys; 2015 Nov; 143(17):174104. PubMed ID: 26547155 [TBL] [Abstract][Full Text] [Related]
19. A New Method for Treating Drude Polarization in Classical Molecular Simulation. Albaugh A; Head-Gordon T J Chem Theory Comput; 2017 Nov; 13(11):5207-5216. PubMed ID: 28965397 [TBL] [Abstract][Full Text] [Related]
20. Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian. Rupakheti C; Lamoureux G; MacKerell AD; Roux B J Chem Phys; 2020 Sep; 153(11):114108. PubMed ID: 32962358 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]