I am new to this community and I came across a number of posts where people had been discussing about converting some file format or the other into LAMMPS data file format. I was wondering if we could get together and make a comprehensive wiki including all the methods that could be used for doing this. We can tag questions like this and make a comprehensive FAQ for relevant subjects.

I will begin with a method that is crude and tiresome but simple in terms of number of apps required.

1) Design the molecule in Materials Studio.

2) Save it in PDB format.

3) Use VMD to convert it into lammps format using the plugin 'topotools'.

4) The generated data file does not contain any force field parameters. In case of small molecules, you can manually copy the parameters while for large molecules a macro can be written to do this work.

5) The data file thus generated could be used further with LAMMPS.

I'm aware that this is not so elegant and I am looking for replies that will be better than this. Thanks a lot in advance for any help.

PS:- I have attached a sample data file below.