Literature DB >> 17672682

Design of quasisymplectic propagators for Langevin dynamics.

Simone Melchionna1.   

Abstract

A vector field splitting approach is discussed for the systematic derivation of numerical propagators for deterministic dynamics. Based on the formalism, a class of numerical integrators for Langevin dynamics are presented for single and multiple time step algorithms.

Year:  2007        PMID： 17672682     DOI： 10.1063/1.2753496

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  5 in total

1.  Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions.

Authors:  Tang-Qing Yu; Pei-Yang Chen; Ming Chen; Amit Samanta; Eric Vanden-Eijnden; Mark Tuckerman
Journal:  J Chem Phys       Date:  2014-06-07       Impact factor: 3.488

2.  Efficient molecular dynamics using geodesic integration and solvent-solute splitting.

Authors:  Benedict Leimkuhler; Charles Matthews
Journal:  Proc Math Phys Eng Sci       Date:  2016-05       Impact factor: 2.704

3.  Effect of Nanopore Length on the Translocation Process of a Biopolymer: Numerical Study.

Authors:  Suresh Alapati; Woo Seong Che; Yong Kweon Suh
Journal:  Materials (Basel)       Date:  2013-09-11       Impact factor: 3.623

4.  Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems.

Authors:  Josh Fass; David A Sivak; Gavin E Crooks; Kyle A Beauchamp; Benedict Leimkuhler; John D Chodera
Journal:  Entropy (Basel)       Date:  2018-04-26       Impact factor: 2.524

5.  Protein Simulations in Fluids: Coupling the OPEP Coarse-Grained Force Field with Hydrodynamics.

Authors:  Fabio Sterpone; Philippe Derreumaux; Simone Melchionna
Journal:  J Chem Theory Comput       Date:  2015-04-14       Impact factor: 6.006
  5 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.