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ATB-to-LAMMPS file converter\n\n\u003ca href=\"webp\"\u003e\n  \u003cimg src=\"molecules/luteolin_C15H10O6/luoteolin.png\" align=\"right\" width=\"40%\"/\u003e\n\u003c/a\u003e\n\nUse Python and [Moltemplate](https://www.moltemplate.org/) to convert \nfiles from the [ATB repository](https://atb.uq.edu.au/) to LAMMPS format. \n\nFor each molecule, a LAMMPS [data file](https://docs.lammps.org/read_data.html),\na LAMMPS [molecule file](https://docs.lammps.org/molecule.html),\nand a LAMMPS parameter file are provided.\nA minimal LAMMPS input file is also provided.\n\nIf you are not familiar with [LAMMPS](https://www.lammps.org/),\nyou can find tutorials [here](https://lammpstutorials.github.io/).\n\n## Full molecule list\n\n- [octadecene](molecules/octadecene_C18H36)\n- [ethanol](molecules/ethanol_C2H5OH)\n- [luteolin](molecules/luteolin_C15H10O6)\n- [propane](molecules/propane_C3H8)\n- [ctab](molecules/ctab_C19H42N)\n- [hexaethyleneglycol](molecules/hexaethyleneglycol_C12H26O7)\n- [decane](molecules/decane_C10H22)\n- [glycerol](molecules/glycerol_C3H8O3)\n- [toluene](molecules/toluene_C7H8)\n- [acetronitrice](molecules/acetronitrice_C2H3N)\n- [octadecane](molecules/octadecane_C18H38)\n- [pentaethyleneglycol](molecules/pentaethyleneglycol_C10H22O6)\n- [water](molecules/water_H2O)\n- [bicarbonate](molecules/bicarbonate_CHO3)\n- [peg](molecules/peg_C28H58O15)\n- [methane](molecules/methane_CH4)\n- [carbondioxide](molecules/carbondioxide_CO2)\n- [nitrogen](molecules/nitrogen_N2)\n- [ethane](molecules/ethane_C2H6)\n\n## How to add a new molecule\n\n### Save the files from the ATB\n\nWithin *molecules/*, create a folder with the format *name_formula/*, \nwhere *name* is the molecule name, and *formula* its chemical formula\n(something like C15H10O6).\n\nSave the two *.lt* files from the atb within *molecules/*.\n\n### Run atb2lammps\n\nFrom the *atb2lammps/* folder, run *execute_atp2lammps.py* using Python.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsimongravelle%2Fatb2lammps","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsimongravelle%2Fatb2lammps","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsimongravelle%2Fatb2lammps/lists"}