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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
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force_field.def file for RASPA #39

Closed MerdanB closed 4 years ago

MerdanB commented 4 years ago

Dear all, first of all, thanks for this good project.

When i read the output of lammps-interface --help, it is mentioned that -or function will also write force_field.def together with force_field_mixing_rules.def and pseudo_atoms.def. But i couldn't obtain force_field.def file for RASPA. I looked source code but didn't find any code about this file. Is there something i am missing?

merdan

MerdanB commented 4 years ago

Sorry, it was framework.def not force_field.def file what i was talking about. I think this is not any issue but it might be better to include a framework.def file also since it is required to make MOFs a flexible in RASPA.