different molecule numbers for initial.data

[Kory]

Hey together,

I use the initial.data which was in the examples for MB-Pol in Lammps.
Here are 2048 Molecules, I would like to make calculations for smaller systems (like 260 or 520 molecules). 
Where can I find or how can I create such data. 
In the first line of the data it is written, that the data is generated by ChemPhys, but I could not find anything on google. 

Thanks in advance

[Henry Agnew]

Dear Kory,

        The initial.data files follow the standard LAMMPS Data file format as specified here: "https://docs.lammps.org/read_data.html". If you want to generate your own LAMMPS Data file, one option is to use and/or modify the python script that is included within MBX: scripts/format_conversion/xyz2lmpdat.py (https://github.com/paesanilab/MBX/blob/master/scripts/format_conversion/xyz2lmpdat.py). 

This is the python script written by @ChemPhys that was used to generate the initial.data for our included water boxes and should be suitable for your purposes. If you are using periodic boundary conditions, do note that you will need to modify the outputted lammps.data file as the default box size is 100A wide (-50 50 xlo xhi).

Best Regards,

The MBX Team