## 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
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Obtaining smooth mesh transitions using vertex optimization
β Scribed by M. Brewer
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 756 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0029-5981
- DOI
- 10.1002/nme.2261
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