Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 8, Pages 3637-3648Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct400280b
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Funding
- France-Berkeley Fund
- ANR Manif
- ANR within the Investissements d'Avenir programme [ANR-11-IDEX-0004-02]
- French state funds
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In this contribution, an efficient, parallel, linear scaling implementation of the conductor-like screening model (COSMO) is presented, following the domain decomposition (dd) algorithm recently proposed by three of us. The implementation is detailed and its linear scaling properties, both in computational cost and memory requirements, are demonstrated. Such behavior is also confirmed by several numerical examples on linear and globular large-sized systems, for which the calculation of the energy and of the forces is achieved with timings compatible with the use of polarizable continuum solvation for molecular dynamics simulations.
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