MD simulation of a phospholipid bilayer

摘要

We preport first results of a molecular dynamics simulation of a fully hydrated diplamitoyl-sn-glycero-phosphatidylchilin (DPPC) bilayer using the N#gamma# T-ensemble. Because of the large size of the simulated system, a parallel verison of he simulation package MOSCITO [1] has been developed, which employs a dynamic loadbalancing algorithm to ensure uniform workload among the processors.