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A general-purpose coarse-grained molecular dynamics program

delete2002-05-01
delete127
PRE
AI
T
Takeshi Aoyagi
F
Fumio Sawa
T
Tatsuya Shoji
H
Hiroo Fukunaga
J
Jun‐ichi Takimoto
M
Masao Doi
DOI：10.1016/S0010-4655(02)00271-0delete
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Abstract

Abstract

En 中文
In this article, we describe a general-purpose coarse-grained molecular dynamics program COGNAC (COarse Grained molecular dynamics program by NAgoya Cooperation). COGNAC has been developed for general molecular dynamics simulation, especially for coarse-grained polymer chain models. COGNAC can deal with general molecular models, in which each molecule consists of coarse-grained atomic units connected by chemical bonds. The chemical bonds are specified by bonding potentials for the stretching, bending and twisting of the bonds, each of which are the functions of the position coordinates of the two, three and four atomic units. COGNAC can deal with both isotropic and anisotropic interactions between the non-bonded atomic units. As an example, the Gay-Berne potential is implemented. New potential functions can be added to the list of existing potential functions by users. COGNAC can do simulations for various situations such as under constant temperature, under constant pressure, under shear and elongational deformation, etc. Some new methods are implemented in COGNAC for modeling multiphase structures of polymer blends and block copolymers. A density biased Monte Carlo method and a density biased potential method can generate equilibrium chain configurations from the results of the self-consistent field calculations. Staggered reflective boundary conditions can generate interfacial structures with smaller system size compared with those of periodic boundary conditions. (C) 2002 Elsevier Science B.V. All rights reserved.
Keywords:
molecular dynamics
coarse-grained model
macromolecule
complex fluid
multiphase structure
simulation program
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Journal

Computer Physics Communications cover
Computer Physics Communications
IF:
3.4
Papers:
1.2W
Citations:
3.7W

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