Dear all,

I am currently working on modeling a deep eutectic solvent (DES) composed of choline chloride and lactic acid.

Lactic acid is already available in the database, but choline chloride (CAS: 67-48-1), a quaternary ammonium salt, needs to be built manually in TmoleX.

Unfortunately, I have no experience with modeling such compounds in TmoleX and I’m unsure how to start.

Could anyone kindly provide step-by-step guidance or share any tips on how to properly construct and optimize a molecule like choline chloride in TmoleX?

Any help would be greatly appreciated!

Best regards,

Weiwei Ming