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code development of Point

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发表于 2008-7-5 18:29:00 | 显示全部楼层 |阅读模式
code development of Point-Dipole Model and Implementation in LAMMPS
里面有关于点-偶极相互作用公式推导,LAMMPS所采用的计算方法等等,值得一阅。
One of the goals of this project was to develop and implement a point-dipole model within
Sandia’s molecular dynamics code LAMMPS [1, 2] that would be suitable for coarse-grain
simulations of lipid/solvent mixtures. The motivation for this task is to include interactions
between a dipolar solvent (e.g. water) and lipid molecules containing charged sites
(e.g. head groups) in a coarse-grain simulation so that charge and dipole effects on membrane
self-assembly, structure, and dynamics can be modeled, similar to the simulation
results presented earlier in the report for uncharged systems. In the following sub-sections
we describe the point-dipolemodel itself, discuss how LAMMPS was generalized to enable
such models to be added, and present preliminary results for how the model performs.
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发表于 2011-1-19 12:22:00 | 显示全部楼层
下载了,学习一下,先
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