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How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition
Benjamin Stamm
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Louis Lagardère
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Giovanni Scalmani
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Paolo Gatto
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Eric Cancès
Article dans une revue
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A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
Benjamin Stamm
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Louis Lagardere
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Etienne Polack
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Yvon Maday
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Jean-Philip Piquemal
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Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields
Louis Lagardère
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Luc-Henri Jolly
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Filippo Lipparini
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Félix Aviat
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Benjamin Stamm
Article dans une revue
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Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald
Louis Lagardere
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Filippo Lipparini
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Etienne Polack
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Benjamin Stamm
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Eric Cancès
Article dans une revue
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Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
Filippo Lipparini
,
Louis Lagardère
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Christophe Raynaud
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Benjamin Stamm
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Eric Cancès
Article dans une revue
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Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations
Filippo Lipparini
,
Louis Lagardère
,
Benjamin Stamm
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Eric Cancès
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Michael Schnieders
Article dans une revue
hal-01090942v1
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Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy
Filippo Lipparini
,
Giovanni Scalmani
,
Louis Lagardère
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Benjamin Stamm
,
Eric Cancès
Article dans une revue
hal-01090954v1
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Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach
Filippo Lipparini
,
Louis Lagardère
,
Giovanni Scalmani
,
Benjamin Stamm
,
Eric Cancès
Article dans une revue
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