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

sall... at sall... at
Wed Aug 30 19:27:51 UTC 2017


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 

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!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ffield.reax
Type: application/octet-stream
Size: 27296 bytes
Desc: not available
URL: <>

More information about the CP2K-user mailing list