Kreis Karsten, Potestio Raffaello
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
J Chem Phys. 2016 Jul 28;145(4):044104. doi: 10.1063/1.4959169.
Adaptive resolution techniques are powerful methods for the efficient simulation of soft matter systems in which they simultaneously employ atomistic and coarse-grained (CG) force fields. In such simulations, two regions with different resolutions are coupled with each other via a hybrid transition region, and particles change their description on the fly when crossing this boundary. Here we show that the relative entropy, which provides a fundamental basis for many approaches in systematic coarse-graining, is also an effective instrument for the understanding of adaptive resolution simulation methodologies. We demonstrate that the use of coarse-grained potentials which minimize the relative entropy with respect to the atomistic system can help achieve a smoother transition between the different regions within the adaptive setup. Furthermore, we derive a quantitative relation between the width of the hybrid region and the seamlessness of the coupling. Our results do not only shed light on the what and how of adaptive resolution techniques but will also help setting up such simulations in an optimal manner.
自适应分辨率技术是用于高效模拟软物质系统的强大方法，在这类模拟中，它们同时采用原子力场和粗粒化（CG）力场。在这种模拟中，两个具有不同分辨率的区域通过一个混合过渡区域相互耦合，并且粒子在穿过这个边界时会动态改变其描述。在此我们表明，相对熵为系统粗粒化中的许多方法提供了基本依据，它也是理解自适应分辨率模拟方法的有效工具。我们证明，使用相对于原子系统使相对熵最小化的粗粒化势有助于在自适应设置中的不同区域之间实现更平滑的过渡。此外，我们推导了混合区域宽度与耦合无缝性之间的定量关系。我们的结果不仅阐明了自适应分辨率技术的内容和方式，还将有助于以最佳方式设置此类模拟。
