Question about MB-pol/MB-nrg simulations of aqueous electrolyte solutions

[Siyuan Nie]

Hi MBX developers,

 

Thank you for developing and maintaining these tools.

 

I am interested in performing MD simulations of charge-neutral aqueous electrolyte solutions containing both alkali-metal cations and halide anions, for example, NaCl(aq). I found that MB-nrg potentials have been developed for individual ion-water interactions in previous works. But I am not sure how ion-ion interactions, such as Na+–Cl-, are treated.

 

I would like to ask whether charge-neutral electrolyte solutions such as NaCl(aq) or other alkali-halide aqueous solutions are currently supported in MBX using the available MB-pol/MB-nrg potentials.  If so, could you please let me know how such simulations should be set up?

 

Thank you very much for your time and help.

 

Best regards,

Siyuan

[MBX-users]

Dear Siyuan,

Thank you for your interest in MBX and our many-body potentials.

Ion-ion potentials are currently under active development and are being finalized. We are carrying out extensive testing and validation to ensure that they are sufficiently accurate and robust for production simulations. Once this process is complete, the new potentials will be made available to the community through a future MBX release.

Thank you for your patience and interest in our work.

Best regards,
The MBX Team