Could I ask which version of Charmm ff the lammps is using?
Is lammps updating to the latest version?
Thank you very much.
Best,
Yang
Paul can likely answer this.
Note that there is the analytic version of the CHARMM ff
equations. And there is the parameters defined for
particular atoms. The former is what LAMMPS encodes.
It likely hasn’t changed in CHARMM for a while. The
latter may change with each CHARMM version, but it
is input to LAMMPS. So in that sense you can run
many “versions” of CHARMM with LAMMPS - it’s up
to you to provide the proper input params.
Steve
Could I ask which version of Charmm ff the lammps is using?
there is no CHARMM force field itself being shipped with LAMMPS. you
have to build or convert a suitable data file by yourself either
manually, or using custom tools or the converter in the tools/ch2lmp
folder.
that being said, LAMMPS does not contain all force field components of
recent CHARMM force field releases, it doesn't have cross terms and
doesn't support the polarizable force field. also the bundled
converter tool does not support the newer "stream" format of recent
CHARMM force field releases.
you may still be able to use CHARMM, but you'll have to build your own
converter and you cannot simulate any system requiring CHARMM force
field features that LAMMPS does not support at the moment.
axel.
I got it. Thank you very much.
I got it. Thank you very much.