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Kutay B. Sezginel edited this page Jun 21, 2017
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Welcome to the lammps-data-file wiki!
This project aims to determine force field parameters using UFF and UFF4MOF force fields for metal-organic frameworks (MOFs). The parameters are then used to generate Lammps input files for various molecular mechanics simulations.
As a source of MOF structures, CoRE database1 can be used to obtain cif files. For a large portion of the database point charges have been assigned by Sholl group2. Also, different force field performances have been tested by Smit group3 and a Lammps interface has been generated to assign force field parameters for MOFs4.