How would you integrate the equations of motion in dissipative particle dynamics simulation.pdf

a r X i v : c o n d - m a t / 0 3 0 2 4 5 4 v 1 [ c o n d - m a t .s o f t ] 2 4 F e b 2 0 0 3 How would you integrate the equations of motion in dissipative particle dynamics simulations? P. Nikunen and M. Karttunen Biophysics and Statistical Mechanics Group, Laboratory of Computational Engineering, Helsinki University of Technology, P.O. Box 9203, FIN–02015 HUT, Finland I. Vattulainen Laboratory of Physics and Helsinki Institute of Physics, Helsinki University of Technology, P.O. Box 1100, FIN–02015 HUT, Finland (Dated: February 2, 2008) In this work we assess the quality and performance of several novel dissipative particle dynamics integration schemes that have not previously been tested independently. Based on a thorough comparison we identify the respective methods of Lowe and Shardlow as particularly promising candidates for future studies of large-scale properties of soft matter systems. PACS numbers: 02.70Ns, 47.11.+j I. INTRODUCTION The mesoscopic phenomena of so-called “soft matter” physics [1, 2, 3], embracing a diverse range of systems in- cluding liquid crystals, colloids, and biomembranes, generally involve some form of coupling between different characteris- tic time- and length-scales. Computational modeling of such multi-scale effects requires new methodology applicable be- yond the realm of traditional techniques such as ab initio and classical molecular dynamics [4, 5] (the methods of choice in the microscopic regime), and phase field modeling [6] or the lattice-Boltzmann method [7] (usually concerned with the macroscopic regime). Dissipative particle dynamics (DPD) [9, 10, 11, 12] is a par- ticularly appealing technique in this regard. The “particles” of DPD correspond to coarse-grained entities, representing a collection of molecules or molecular groups rather than in- dividual atoms. Coarse-graining leads to soft pair potentials allowing the particles to overlap (Forrest and Suter [13]). Although coarse-graining might also be considere