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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
125 stars 63 forks source link

How to execute the main script #2

Closed paulmeza closed 4 years ago

paulmeza commented 7 years ago

Dear Peter

Could you provide a brief description about how to execute the lammps_main.py

I appreciate your comments

peteboyd commented 7 years ago

Hi sorry, I should really put a tutorial somewhere. Currently the program works as, lammps_main.py [options] cif_file.cif the options are presented to you if you type lammps_main.py --help If you just put lammps_main.py cif_file.cif it will default to the UFF parameters and create LAMMPS files which will ultimately do nothing when you run LAMMPS. You can add your own lammps directives in the in.[cif_file] file that is produced.

Let me know if you have any problems! Pete

ltalirz commented 4 years ago

The way to call lammps-interface has changed a bit now - after installation, you can now simply use lammps-interface anywhere and it should work.

Closing this.