An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations
โ Scribed by Kwang Jin Oh; Yuefan Deng
- Book ID
- 108107458
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 580 KB
- Volume
- 177
- Category
- Article
- ISSN
- 0010-4655
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## Abstract Based on our critique of requirements for performing an efficient molecular dynamics simulation with the particleโmesh Ewald (PME) implementation in GROMACS 4.5, we present a computational tool to enable the discovery of parameters that produce a given accuracy in the PME approximation
An efficient implementation of the canonical molecular dynamics simulation using the reversible reference system propagator algorithm (r-RESPA) combined with the particle mesh Ewald method (PMEM) and with the macroscopic expansion of the fast multipole method (MEFMM) was examined. The performance of