Development and Applications of a Novel QM/MM Hybrid Molecular Dynamics Calculation System on Highly Parallel Supercomputer Systems
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چکیده
منابع مشابه
Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone
Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...
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Molecular simulations with a large number of atoms (> 10e6) and time steps (> 10e6) require a tremendous amount of computational power, which can be provided by highly parallel machines only. This paper presents the results of our research in that area, focussing on the algorithmic aspects and the possibilities to increase the efficiency of the simulation. We identified the division of the simu...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2010
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2009.12.3106