Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?
sall... at ucr.edu
sall... at ucr.edu
Wed Aug 30 19:27:51 UTC 2017
Hi!
I'm new to CP2K (and to molecular dynamics in general). I would like to use
the ReaxFF force field for an MD calculation in CP2K and would like to know
the best (in terms of ease and efficiency) way to load the ReaxFF
parameters.
I have a LAMMPS file, which is attached, so I'm hoping there is a way to
convert this to one of the CP2K file formats (AMBER, CHARMM, etc.). If not,
I would also appreciate help with specifying them manually with keywords in
the input file.
Thanks in advance!
Sarah
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