Streamline methods of generating initial LAMMPS files

bctapia / pysimm

python simulation interface for molecular modeling

https://pysimm.org

MIT License

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Open bctapia opened 3 months ago

bctapia commented 3 months ago

Add charges from a supplied PyRed-generated file (for both UA and AA systems) to a LAMMPS data file
TopoTools writing of LAMMPS data from a file