Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?

Conrad cjohns... at qub.ac.uk
Thu Aug 31 10:15:09 CEST 2017


Hi Sarah, 

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. 

Best wishes, 
Conrad 


More information about the CP2K-user mailing list