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Items: 10

1.

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

Fass J, Sivak DA, Crooks GE, Beauchamp KA, Leimkuhler B, Chodera JD.

Entropy (Basel). 2018 May;20(5). pii: 318. doi: 10.3390/e20050318. Epub 2018 Apr 26.

2.

Assessing numerical methods for molecular and particle simulation.

Shang X, Kröger M, Leimkuhler B.

Soft Matter. 2017 Nov 22;13(45):8565-8578. doi: 10.1039/c7sm01526g.

PMID:
29099134
3.

Observation-based correction of dynamical models using thermostats.

Myerscough KW, Frank J, Leimkuhler B.

Proc Math Phys Eng Sci. 2017 Jan;473(2197):20160730. doi: 10.1098/rspa.2016.0730.

4.

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

Leimkuhler B, Matthews C.

Proc Math Phys Eng Sci. 2016 May;472(2189):20160138.

5.

A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces.

Di Pierro M, Elber R, Leimkuhler B.

J Chem Theory Comput. 2015 Dec 8;11(12):5624-37. doi: 10.1021/acs.jctc.5b00648. Epub 2015 Nov 25.

6.

Extended Hamiltonian approach to continuous tempering.

Gobbo G, Leimkuhler BJ.

Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Jun;91(6):061301. Epub 2015 Jun 19.

PMID:
26172654
7.

Robust and efficient configurational molecular sampling via Langevin dynamics.

Leimkuhler B, Matthews C.

J Chem Phys. 2013 May 7;138(17):174102. doi: 10.1063/1.4802990.

PMID:
23656109
8.

Generalized Bulgac-Kusnezov methods for sampling of the Gibbs-Boltzmann measure.

Leimkuhler B.

Phys Rev E Stat Nonlin Soft Matter Phys. 2010 Feb;81(2 Pt 2):026703. Epub 2010 Feb 12.

PMID:
20365671
9.

The canonical ensemble via symplectic integrators using Nosé and Nosé-Poincaré chains.

Leimkuhler BJ, Sweet CR.

J Chem Phys. 2004 Jul 1;121(1):108-16.

PMID:
15260527
10.

Generalized dynamical thermostating technique.

Laird BB, Leimkuhler BJ.

Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Jul;68(1 Pt 2):016704. Epub 2003 Jul 29.

PMID:
12935284

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