Request to calculate axial distribution function

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Amit Srivastava

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May 19, 2022, 9:38:32 AMMay 19
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Hi,

I am trying to calculate the axial distribution function using MD analysis. I would request you to please help in calculating the axial distribution function.


Thanks!

With regards,

Amit

Hugo Macdermott-Opeskin

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Jul 22, 2022, 11:14:44 PMJul 22
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Hi Amit, 


I am not exactly sure what an axial distribution function is and It is not available as a default analysis in MDA.
 If you could provide some more docs on what we would need to calculate perhaps we can help.

Cheers

Hugo 

Amit Srivastava

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Aug 17, 2022, 8:49:33 PMAug 17
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Dear Hugo,

Actually, I want to calculate the pair correlation function along the Z direction. The expression is given below:

g(Z) = 1/N \sum_{i=1}^{N} \sum_{j =1 j\neq i}{N} <\delta(z-z_{ij})>

Do you have any class for this is MD analysis? Please let me know.

Thanks!

With regards,

Amit



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Oliver Beckstein

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Aug 18, 2022, 10:14:05 AMAug 18
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Hi Amit,

There’s no class in MDA to do exactly what you want. 

You could write your own, based on the existing Inter_RDF() class. 

Best,
Oliver 



Oliver Beckstein * oliver.b...@asu.edu
Department of Physics and Center for Biological Physics
Arizona State University


Am 8/17/22 um 17:49 schrieb Amit Srivastava <amitp...@gmail.com>:


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