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Items: 1 to 20 of 123

1.

NVU dynamics. III. Simulating molecules at constant potential energy.

Ingebrigtsen TS, Dyre JC.

J Chem Phys. 2012 Dec 28;137(24):244101. doi: 10.1063/1.4768957.

PMID:
23277922
2.

NVU dynamics. II. Comparing to four other dynamics.

Ingebrigtsen TS, Toxvaerd S, Schrøder TB, Dyre JC.

J Chem Phys. 2011 Sep 14;135(10):104102. doi: 10.1063/1.3623586.

PMID:
21932871
3.

NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface.

Ingebrigtsen TS, Toxvaerd S, Heilmann OJ, Schrøder TB, Dyre JC.

J Chem Phys. 2011 Sep 14;135(10):104101. doi: 10.1063/1.3623585.

PMID:
21932870
4.

Time reversible molecular dynamics algorithms with holonomic bond constraints in the NPH and NPT ensembles using molecular scaling.

Ingebrigtsen T, Heilmann OJ, Toxvaerd S, Dyre JC.

J Chem Phys. 2010 Apr 21;132(15):154106. doi: 10.1063/1.3363609.

PMID:
20423167
5.

Isomorphs in model molecular liquids.

Ingebrigtsen TS, Schrøder TB, Dyre JC.

J Phys Chem B. 2012 Jan 26;116(3):1018-34. doi: 10.1021/jp2077402. Epub 2012 Jan 17.

6.

Time reversible and symplectic integrators for molecular dynamics simulations of rigid molecules.

Kamberaj H, Low RJ, Neal MP.

J Chem Phys. 2005 Jun 8;122(22):224114.

PMID:
15974658
7.

Energy conservation in molecular dynamics simulations of classical systems.

Toxvaerd S, Heilmann OJ, Dyre JC.

J Chem Phys. 2012 Jun 14;136(22):224106. doi: 10.1063/1.4726728.

PMID:
22713035
8.
9.

Ensemble simulations with discrete classical dynamics.

Toxvaerd S.

J Chem Phys. 2013 Dec 14;139(22):224106. doi: 10.1063/1.4836615.

PMID:
24329055
10.

Implementations of Nosé-Hoover and Nosé-Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain.

Kleinerman DS, Czaplewski C, Liwo A, Scheraga HA.

J Chem Phys. 2008 Jun 28;128(24):245103. doi: 10.1063/1.2943146.

11.

Evaluation of the Dyre shoving model using dynamic data near the glass temperature.

Xu B, McKenna GB.

J Chem Phys. 2011 Mar 28;134(12):124902. doi: 10.1063/1.3567092.

PMID:
21456698
12.
13.

Generalization of Nose and Nose-hoover isothermal dynamics

Branka AC, Wojciechowski KW.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 2000 Sep;62(3 Pt A):3281-92.

PMID:
11088826
14.
15.

Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side.

Kolafa J, Lísal M.

J Chem Theory Comput. 2011 Nov 8;7(11):3596-607. doi: 10.1021/ct200108g. Epub 2011 Oct 10.

PMID:
26598258
16.

Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium.

Page AJ, Isomoto T, Knaup JM, Irle S, Morokuma K.

J Chem Theory Comput. 2012 Nov 13;8(11):4019-28. doi: 10.1021/ct3004639. Epub 2012 Oct 17.

PMID:
26605569
17.

Rigid body dynamics approach to Stokesian dynamics simulations of nonspherical particles.

Kutteh R.

J Chem Phys. 2010 May 7;132(17):174107. doi: 10.1063/1.3358330.

PMID:
20459156
18.

Implementation of a symplectic multiple-time-step molecular dynamics algorithm, based on the united-residue mesoscopic potential energy function.

Rakowski F, Grochowski P, Lesyng B, Liwo A, Scheraga HA.

J Chem Phys. 2006 Nov 28;125(20):204107.

PMID:
17144690
19.
20.

Molecular dynamics in the isothermal-isobaric ensemble: the requirement of a "shell" molecule. III. Discontinuous potentials.

Uline MJ, Corti DS.

J Chem Phys. 2008 Jul 7;129(1):014107. doi: 10.1063/1.2949799.

PMID:
18624470
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