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shu zong

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Nov 8, 2023, 3:40:18 AM11/8/23

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Hello teacher, I just learned OVTCA recently.
I would like to know what is the basis for the setting of these three parameters in the propane example? Was it random? 微信图片_20231108163959.png

Christoph Junghans

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Nov 8, 2023, 8:59:42 AM11/8/23

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On Wed, Nov 8, 2023 at 1:40 AM shu zong <qingc...@gmail.com> wrote:

Hello teacher, I just learned OVTCA recently.
I would like to know what is the basis for the setting of these three parameters in the propane example? Was it random?

It is the range of RDF you want to invert.

I would suggest to do the tutorial here first:

https://www.votca.org/csg-tutorials/Tutorial.html#iterative-boltzmann-inversion-ibi-for-spc-e-water

Christoph

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