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lixiang_0807

金虫 (正式写手)

[求助] material studio DPD模块 模拟结果的RDF分析

material studio 的DPD模块模拟的结果可以用radial distribution function(RDF, 也叫pair correlation function)来分析吗?

我看MS的help文件里说只有amorphous,discover和Forcite才可以做RDF分析,但是好多文献里DPD模拟的都有RDF分析

求助大家,先谢谢了
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tianlangxingaa

铁杆木虫 (著名写手)

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ghcacj(金币+3): 谢谢 2011-11-12 09:24:55
引用回帖:
6楼: Originally posted by lixiang_0807 at 2011-11-04 13:48:30:
可以说一下MesoDyn和 DPD的区别吗?我的计算已经用DPD算完了 能在DPD的基础上分析吗

谢啦

I don't think so.

Mesodyn is field-base simulation method. In this simulation, there is no information about real particle but the probability for pseudo-particle to be somewhere. While DPD is particle-based method and all velocities, coordinates are accurate. Origianlly two method are not compatible with other, but now there are hybrid method by combining filed-based and particle-based method together for future application.
15楼2011-11-11 19:01:51
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tianlangxingaa

铁杆木虫 (著名写手)

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ghcacj(金币+2): 谢谢 2011-11-03 09:39:17
You can write your own code to calculate RDF based on the coordinates from MS.
2楼2011-11-02 16:37:43
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lixiang_0807

金虫 (正式写手)

引用回帖:
2楼: Originally posted by tianlangxingaa at 2011-11-02 16:37:43:
You can write your own code to calculate RDF based on the coordinates from MS.

非常感谢!!
你的意思是MS的DPD模块不能直接分析RDF,是吗?
如果是的话,我还想问一个问题。在DPD完成后,有一个.Dpd_out文件,它里边并不包含坐标信息,是不是这些要从.mtd文件里边获取呢?

再次感谢!!
3楼2011-11-02 19:54:49
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jolly1987

金虫 (小有名气)

引用回帖:
2楼: Originally posted by tianlangxingaa at 2011-11-02 16:37:43:
You can write your own code to calculate RDF based on the coordinates from MS.

Very interesting! Could you tell us how to write the code? Thank you!
4楼2011-11-03 09:31:12
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