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Ab lnitio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)
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DOI：10.1021/acs.jctc.5b00419.png)
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Abstract
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A virtual molecular modeling kit is developed based on GPU-enabled interactive ab initio molecular dynamics (MD). The code uses the TeraChem and VMD programs with a modified IMD interface. Optimization of the GPU accelerated TeraChem program specifically for small molecular systems is discussed, and a robust multiple time step integrator is employed to accurately integrate strong user-supplied pulling forces. Smooth and responsive visualization techniques are developed to allow interactive manipulation at minimum simulation rates below five MD steps per second. Representative calculations at the Hartree-Fock level of theory are demonstrated for molecular systems containing up to a few dozen atoms.
Keywords:
H-ATOM-TRANSFER
QUANTUM-CHEMISTRY
INTEGRAL EVALUATION
PROTEIN STRUCTURES
AMMONIA WIRE
EXPLORATION
COMPUTER
MODEL
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