Dear all,

I am currently working on obtaining the sigma-profile and sigma-potential for quaternary ammonium salts, such as choline chloride.

So far, I have loaded the cation (choline) and the anion (Cl⁻) from the database.

Here are further questions:

1、Could you please advise on the next steps required to generate the sigma-profile and sigma-potential plots for choline chloride?

2. Additionally, I would like to model the system as an ion pair (commonly referred to as the AB model), rather than treating the cation and anion separately (the A+B model).

In response to my previous question, I was advised to follow these steps:

“Properties > Mixture > Use Extended Options > Compute Contact Statistics > Create geometry files of most probable surface segment contacts.
Tweak the options in there to fulfill your needs. Once this job is completed, right-click on the job and select 'View Job Directory' to access the .xyz files, which you can use as inputs in TmoleX. Then, you can apply the provided job templates to get a COSMO file for your complex.”

However, I am a bit confused by this part of the instruction (highlighted).  I have already completed the steps shown in the screenshot (attached). Could you please advise me on what to do next?

As I am new to computational chemistry, I would greatly appreciate detailed guidance or step-by-step instructions.

Thank you very much for your support.

Best regards,

Weiwei