This paper is dedicated to the massively parallel implementation of Steered Molecular Dynamics in the Tinker-HP softwtare. It allows for direct comparisons of polarizable and non-polarizable simulations of realistic systems
Molecular dynamics (MD) simulation has become an indispensable tool in computational chemistry. It i...
Ce travail de thèse se situe à l'interface entre la chimie théorique, le calcul scientifique et les ...
Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A ...
We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD...
International audienceSteered Molecular Dynamic (SMD) is a powerful technique able to accelerate rar...
Steered molecular dynamic (SMD) is a powerful technique able to accelerate rare event sampling in Mo...
International audienceWe present the extension of the Tinker-HP package (Lagardere, et al. Chem. Sci...
International audienceIn this article, we present a parallel implementation of point dipole-based po...
In this article, we present a parallel implementation of point dipole-based polarizable force fields...
International audienceWe present, for the first time, scalable polarizable molecular dynamics (MD) s...
In this paper, we investigate various numerical strategies to compute the direct space polarization ...
In this paper, we investigate various numerical strategies to compute the direct space polarization ...
Molecular dynamics (MD) simulation has become an indispensable tool in computational chemistry. It i...
Ce travail de thèse se situe à l'interface entre la chimie théorique, le calcul scientifique et les ...
Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A ...
We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD...
International audienceSteered Molecular Dynamic (SMD) is a powerful technique able to accelerate rar...
Steered molecular dynamic (SMD) is a powerful technique able to accelerate rare event sampling in Mo...
International audienceWe present the extension of the Tinker-HP package (Lagardere, et al. Chem. Sci...
International audienceIn this article, we present a parallel implementation of point dipole-based po...
In this article, we present a parallel implementation of point dipole-based polarizable force fields...
International audienceWe present, for the first time, scalable polarizable molecular dynamics (MD) s...
In this paper, we investigate various numerical strategies to compute the direct space polarization ...
In this paper, we investigate various numerical strategies to compute the direct space polarization ...
Molecular dynamics (MD) simulation has become an indispensable tool in computational chemistry. It i...
Ce travail de thèse se situe à l'interface entre la chimie théorique, le calcul scientifique et les ...
Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A ...
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