reactive force field potential file

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1

Dear Sir,

I’d like to use reactive force field, which is provided in the reaxff site but not embedded in the lammps package.

would you explain the format of the ffield.reax.* file (.e.g, ffield.reax.cho) used in LAMMPS so that I can convert the file at the reaxff site to the potential file for LAMMPS?

Thank you for your answers in advance.

Best regards,

Young

2

Formats of ReaxFF parameter files for stand-alone ReaxFF code and LAMMPS/ReaxFF code are exactly the same so no conversion is needed.

3

Dear Sir,

I’d like to use reactive force field, which is provided in the reaxff site but not embedded in the lammps package.

would you explain the format of the ffield.reax.* file (.e.g, ffield.reax.cho) used in LAMMPS so that I can convert the file at the reaxff site to the potential file for LAMMPS?

Relevant information is in (where else?) https://lammps.sandia.gov/doc/pair_reaxc.html
LAMMPS supports the same file format as used in Adri van Duin’s software, thus no conversion is required.

axel.