Metric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics simulations

Physics – Chemical Physics

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

REVTeX 4.0, 10 pages, 7 figures, to appear in Journal of Chemical Physics

Scientific paper

10.1063/1.1416867

An extended Hamiltonian approach to conduct isothermal-isobaric molecular dynamics simulations with full cell flexibility is presented. The components of the metric tensor are used as the fictitious degrees of freedom for the cell, thus avoiding the problem of spurious cell rotations and artificial symmetry breaking effects present in the original Parrinello-Rahman scheme. This is complemented by the Nose-Poincare approach for isothermal sampling. The combination of these two approaches leads to equations of motion that are Hamiltonian in structure, and which can therefore be solved numerically using recently developed powerful symplectic integrators. One such integrator, the generalised leap-frog, is employed to provide a numerical algorithm for integrating the isothermal-isobaric equations of motion obtained.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Metric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics 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 Metric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics simulations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Metric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics simulations will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-622247

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.