Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?
cjohns... at qub.ac.uk
Thu Aug 31 08:15:09 UTC 2017
I don't think there's an easy way to "convert" ReaxFF to CHARMM or AMBER. They're not different file formats - they're totally different forcefields with different functional forms.
What's the motivation for this question? Is it only to get a classical forcefield running with CP2K for your system? I ask because ReaxFF is a reactive forcefield and quite a differt beast from the others you mentioned, and behaves very differently.
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