I Finding the difference in Helmholtz free energy using thermodynamic integration

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The discussion centers on the computational aspects of thermodynamic integration, specifically for a Lennard-Jones fluid. Participants are seeking solved papers or Python simulations to better understand the integration of the average derivative of coupled potential energy. There is a focus on comparing results for real gases versus ideal gases, with a request for specific scenarios. The need for clarity on how to perform the integration process is emphasized. Overall, the conversation aims to enhance understanding of thermodynamic integration in computational chemistry.
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Finding out difference in helmholtz free energy using thermodynamic integration by using a ideal gas system as reference and lennard jones system as our system of interest
If there any solved papers or even python simulations to find this please share
I understood the process of thermodynamic integration but computationally I want to see how this integration of average of derivative of coupled potential energy is done
 
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You want to compare the result for a real gas with that for an ideal gas, right? Any particular scenario you want to look at?
 
Chestermiller said:
You want to compare the result for a real gas with that for an ideal gas, right? Any particular scenario you want to look at?
Yeah for a lennard jones fluid, and basically I want to perform a computation of this integration process
But I am not able to understand how this integration is performed
 
VVS2000 said:
Yeah for a lennard jones fluid, and basically I want to perform a computation of this integration process
But I am not able to understand how this integration is performed
Please provide a specific example of a physical system passing from an initial state to final state.
 

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