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12/16/2022
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations
To evaluate electrostatics interactions, Molecular dynamics (MD) simulat...
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10/18/2022
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory
We extend our recently proposed Deep Learning-aided many-body dispersion...
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11/02/2020
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems
We present the extension of the Tinker-HP package (Lagardère et al., Che...
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06/04/2019
Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]
This living paper reviews the present High Performance Computing (HPC) c...
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06/04/2019