I want to do MD simulation with LAMMPS on calcite, magnesite, silica and other mineral to figure out their minerals. But, firstly I need to create data file that contains coordinates, bond, angles, charge and other coefficients. I tried with atomsk to convert cif files into lammps data files, but, there was not found any parameters for bond, angle and charge. I need help to solve this problem. Would you like to suggest any software or direction by which I can make the data files with those coefficients? Thank you.
Have you checked the recommendations from https://www.lammps.org/prepost.html#builders ? In addition to atomsk, they list 9 different molecular builders. At least Moltemplate mentions bonds, angles and dihedrals explicitly, but I would assume most of them can produce all necessary input for LAMMPS, being listed on the official site.
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