Coupling different levels of resolution in molecular simulations

Physics – Condensed Matter – Statistical Mechanics

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

Scientific paper

10.1063/1.3357982

Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present a general scheme based on thermodynamic arguments which ensures thermodynamic equilibrium among the molecules of different representation. The robustness of the algorithm is tested for two examples, namely an adaptive resolution simulation, atomistic/coarse-grained, for a liquid of tetrahedral molecules and an adaptive resolution simulation of a binary mixture of tetrahedral molecules and spherical solutes.

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

Coupling different levels of resolution in molecular 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 Coupling different levels of resolution in molecular simulations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Coupling different levels of resolution in molecular simulations will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-267518

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