Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
β Scribed by Giuseppe Brancato; Nadia Rega; Vincenzo Barone
- Book ID
- 108109001
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 293 KB
- Volume
- 483
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
A dipalmitoylphosphatidylcholine (DPPC) bilayer could successfully be simulated in the Nosr-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 cal
## Abstract If the rotational motion of a single macromolecule is constrained during a molecular dynamics simulation with periodic boundary conditions it is possible to perform such simulations in a computational box with a minimal amount of solvent. In this article we describe a method to construc