Dear all,

I am currently working on constructing a dimer structure for choline chloride (a quaternary ammonium salt), as illustrated in Figure 1.
 

                                                                                fig 1 the structure of choline chloride.

Following advice, I first created an initial guess for the dimer geometry (Figure 2) in order to generate .xyz coordinate files for the choline chloride system. These files are intended to be used as inputs for further calculations in TmoleX.

                                                                              fig 2 initial guess for the dimer structure

After completing the preparatory job, I noticed that the output directory contains over 180 .xyz files (see Figure 3). I am now uncertain which specific .xyz file should be selected as the correct input for TmoleX.

                                                   fig 3 the job directory of Cl_anion and choline_cation (0.5:0.5)

Could someone please provide guidance on how to identify the appropriate .xyz file in this situation? Any suggestions or best practices would be greatly appreciated.

Thank you in advance for your support.

Best regards,

W.W Ming