
Just run the following command:

   packs dimethylamine.inp water.inp -nm 250 -it -bk

to use the local files, or

   packs dimethylamine.inp water_noff.wtr -nm 250 -it -bk

to use the geometry and force field files from the database.

This will create:

   dimethylamine+water_mol250.inp
   dimethylamine+water_mol250.zip

To visualize the simulation box, try:

   sview dimethylamine+water_mol250.inp
   jmol dimethylamine+water_mol250.inp
   vmd dimethylamine+water_mol250.inp

Additionally, it is possible to perform a conformational analysis before the packaging procedure. To do this, simply run the following command:

   confs dimethylamine.inp -key "XTB Opt Freq"

In this case, the “-key” option informs the level used in geometry optimization. Here, the xTB level was chosen only to perform a quick test.
