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标题: 推荐一款振动模式分析软件 [打印本页]

作者
Author: hzfish 时间: 2019-9-14 17:18
标题: 推荐一款振动模式分析软件
https://github.com/teixeirafilipe/vibAnalysis
vibAnalysisTools for performing vibrational analysis on molecular systems.
About vibAnalysisvibAnalysis is a tool for aiding the interpretation of vibrational spectrausing the Vibrational Mode Decomposition (VMD) paradigm. This is an alternativeapproach to the well-established Potential Energy Decomposition (PED) schemeimplemented in software packages such as VEDA.
Under VMD, the movement associated with a vibrational mode is decomposed into aset of redundant internal coordinates. For each vibrational mode, the mostprominent internal coordinates describing the atomic motions are listed,together with their respective weights. In vibAnalysis, we implemented threedifferent "flavours" of VMD, which differ in the way such weights aredetermined:

Vibrational Mode Projection (VMP)
Vibrational Mode Linear Decomposition (VMLD), and
Vibrational Mode Automatic Relevance Determination (VMARD)

The latter of which is the default method used by vibAnalysis. VMP and VMLDare simple methods based on vector projection and linear least-squaresregression, respectively. In its turn, VMARD uses the Automatic RelevanceDetermination(ARD) method, which is a variant of Bayesian Ridge Regression to better estimatethe most prominent internal coordinates. This results on a much clearer pictureof the internal coordinates describing the atomic motions.
Currently, vibAnalysis can perform VMP, VMLD, VMARD, as well as animatevibrational motions and displacements along internal coordinates.

作者
Author: Peter_zhong 时间: 2020-5-4 21:57
谢谢分享。还没来得及仔细研究，冒昧的问一下，这个软件和论坛上的其他做PED分析的优、劣势在哪？？

作者
Author: hzfish 时间: 2020-5-5 21:44

Peter_zhong 发表于 2020-5-4 21:57
谢谢分享。还没来得及仔细研究，冒昧的问一下，这个软件和论坛上的其他做PED分析的优、劣势在哪？？

我感觉
优点：振动模式分析比较方便。
缺点：支持的振动模式不多，但基本够用了。

作者
Author: Peter_zhong 时间: 2020-5-6 22:58

hzfish 发表于 2020-5-5 21:44
我感觉
优点：振动模式分析比较方便。
缺点：支持的振动模式不多，但基本够用了。

请问支持的振动模式，文中是从哪里开始提及我对这个比较感兴趣，想知道知道太赫兹波段的振动模式都包含了没

作者
Author: hzfish 时间: 2020-5-8 23:04

Peter_zhong 发表于 2020-5-6 22:58
请问支持的振动模式，文中是从哪里开始提及我对这个比较感兴趣，想知道知道太赫兹波段的振动模式都包含 ...

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