A PARALLEL MOLECULAR-DYNAMICS SIMULATION CODE FOR DIALKYL CATIONIC SURFACTANTS

We have developed a new simulation code, COMFORT, for the study of ass emblies of flexible surfactant molecules, structured for parallel exec ution and specialised to surfactants with dialkyl chain geometry. The approach is a hybrid domain-decomposition and systolic-loop algorithm which is suitable for systems composed of long chain molecules and wit h tens of thousands of atoms in total. The algorithm uses a modified E wald technique for two dimensionally periodic systems which has been s uccessfully parallelized. The code was designed to be highly portable between machines of different architectures. The code has been tested on a number of platforms including the Intel iPSC/860, the IBM SP1, th e CRAY T3D, a SGI Power Challenge and a number of workstation clusters . We demonstrate that scalable parallel computing technology, combined with appropriate software, can provide a commercially viable simulati on system for use in the exploration and development of surfactant ass emblies.