Simulating synthetic polymer chains in parallel

We have investigated algorithms that are particularly suited for the parall el molecular dynamics (MD) simulations of synthetic polymers. These algorit hms distribute the atoms of the polymer among the processors. Dynamic non-b onded interactions, which are the difficult part of an MD simulation, are r ealised with the help of a new coarse-grained representation of the chain s tructure. We have devised and compared a master version and a distributed v ersion of the algorithm. Surprisingly, the master version is competitive fo r a relatively large number of processors. We also developed two methods to improve load balancing. The resulting simulation package will be made avai lable in the near future. (C)2000 Elsevier Science B.V. All rights reserved .