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Time correlation function

Hello

is it possible to calculate a time correlation function for my hydrogen bondings ? I calculated the hydrogen bondings and would like to calculate the time correlation function of these.

 

Hello Betim,

I'm not sure what you mean by time correlation function for your hydrogen bonds? If you could explain a little further and hint me towards some literature, I'm happy to try to help.

 

Quote from Constanze Kalcher on September 2, 2020, 3:05 pm

Hello Betim,

I'm not sure what you mean by time correlation function for your hydrogen bonds? If you could explain a little further and hint me towards some literature, I'm happy to try to help.

 

Hello Constanze,

thank you for the respond. Actually it is defined as shown in the uploaded file. i and j  are the connected molecules and hij(t) is an instantaneous number of connected pairs with respect to time t. It two molecules continuously connect to each other for a time t, then hij(t) = 1 for the two molecules. If not then hij(t) is set to 0 and the two molecules will not be taken into account.

 

Uploaded files:
  • Unbenannt.PNG

Sorry for the late reply, Betim, and thanks for the further explanation.

I can't provide you with an out-of-the box solution for your problem, it will require some coding on your part. But what OVITO can help you with is to easily generate the bond topology necessary for this analysis. Everything else you should be able to implement using python.

https://www.ovito.org/docs/current/python/introduction/running.php

I would be happy to hear about your progress with this. I'm sure other users will find your solution helpful, so feel free to post it here.