Efficient force field calculation in articulated multiscale molecular simulations
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Inclou dades d'ús des de 2022
Cita com:
hdl:2117/193053
Tipus de documentText en actes de congrés
Data publicació2011
EditorCIMNE
Condicions d'accésAccés obert
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Abstract
Multiscale simulations of molecular systems such as proteins, DNAs, and RNAs
are implemented using models with different resolutions ranging from a fully atomistic model
to coarse-grained molecules, up to a continuum level system descriptions. For such simulations,
pairwise force calculation is a serious bottleneck which can impose a prohibitive amount
of computational load on the simulation if not performed wisely. Herein, a novel method is
presented to approximate the resultant force and the associated moment for long-range particlebody
and body-body interactions applicable to multiresolution coarse-grained simulation of
biopolymers. The resultant moment is due to the fact that the net force does not necessarily
act through the center of mass of the body. This moment is neglected in bead-based coarse
models which use particle dynamics to form the equations of motion of each large spherical
pseudo-atom. The presented method significantly reduces the cost of the force field calculations
specially in multiscale models which contain rigid subdomains
ISBN978-84-89925-78-6
Fitxers | Descripció | Mida | Format | Visualitza |
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Coupled-2011-27_Efficient force calculation.pdf | 481,3Kb | Visualitza/Obre |