Restrained molecular dynamics of solvated duplex DNA using the particle mesh Ewald method
β Scribed by David E. Konerding; Thomas E. Cheatham; Peter A. Kollman; Thomas L. James
- Book ID
- 110262709
- Publisher
- Springer Netherlands
- Year
- 1999
- Tongue
- English
- Weight
- 158 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0925-2738
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π SIMILAR VOLUMES
## Abstract Based on our critique of requirements for performing an efficient molecular dynamics simulation with the particleβmesh 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