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Packmol gives it's user the ability to specify the size of the system and the number of molecules of each compound in the system. Apart from these, you can also specify whether you want Packmol to randomly distribute the molecules inside the box or to place it exactly at a fixed coordinate. Packmol gives it's user the ability to specify the size of the system and the number of molecules of each compound in the system. Apart from these, you can also specify whether you want Packmol to randomly distribute the molecules inside the box or to place it exactly at a fixed coordinate. There are some other options too (manual).PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the initial MD cell. Modifications to PACKMOL allow the atom type data to be passed through to the MSI2LMP software. MSI2LMP creates a LAMMPS input file based on class I or class II force fields.