Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme

Details Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme

2007-09-17

arxiv.org/abs/0709.2579v1

Physics

Condensed Matter

Statistical Mechanics

4 pages, 1 figure (color); Phys.Rev.E (2007) in press

Scientific paper

10.1103/PhysRevE.76.047701

Adaptive resolution molecular dynamics (MD) schemes allow for changing the number of degrees of freedom on the fly and preserve the free exchange of particles between regions of different resolution. There are two main alternatives on how to design the algorithm to switch resolution using auxiliary ''switching'' functions; force based and potential energy based approach. In this work we show that, in the framework of classical MD, the latter presents fundamental conceptual problems which make unlikely, if not impossible, the derivation of a robust algorithm based on the potential energy.

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