Constant Pressure Hybrid Molecular Dynamics-Monte Carlo Simulations

Details Constant Pressure Hybrid Molecular Dynamics-Monte Carlo Simulations Constant Pressure Hybrid Molecular Dynamics-Monte Carlo Simulations

2001-09-20

arxiv.org/abs/cond-mat/0109376v1

J Chem Phys 116(1) 55-59 (2002)

Physics

Condensed Matter

Soft Condensed Matter

10 pages, 4 figures

Scientific paper

10.1063/1.1420460

New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use the extended-ensemble method of Andersen [H. C. Andersen J. Chem. Phys. {\bf 72},2384 (1980)]. In the second, we arrive at a new constant-pressure Monte Carlo technique based on the reversible generalization of the weak-coupling barostat [H. J. C. Berendsen et. al J. Chem. Phys. {\bf 81}, 3684(1984)]. This latter technique turns out to be highly effective in equilibrating and maintaining a target pressure. It is superior to the extended-ensemble method, which in turn is superior to simple volume-rescaling algorithms. The efficiency of the proposed methods is demonstrated by studying two systems. The first is a simple Lennard-Jones fluid. The second is a mixture of polyethylene chains of 200 monomers.

Affiliated with

Also associated with

No associations

Rating

Constant Pressure Hybrid Molecular Dynamics-Monte Carlo Simulations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Constant Pressure Hybrid Molecular Dynamics-Monte Carlo Simulations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Constant Pressure Hybrid Molecular Dynamics-Monte Carlo Simulations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-657318