A dipalmitoylphosphatidylcholine (DPPC) bilayer could successfully be simulated in the Nosé-Parrinello-Rahman NPT ensemble from an arbitrarily generated crystal-like initial configuration. The initial condition dependence may be small and various artefacts, which were found in molecular dynamics calculations with rectangular cells, could be avoided.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry