Hi LAMMPS users,
I have a question about using charge equilibration.
According to this message, it seems that it is possible to use Rappé’s charge equilibration method with any force field:
http://lammps.sandia.gov/threads/msg19398.html
The force-field I am trying to use is the OPLS-AA force field, so I have:
pair_style lj/cut/coul/cut 12.0 15.0
pair_coeff 1 1 0.0556 3.40 # C C
…
along with bond, bending, and torsion parameters.
And, following the example on http://lammps.sandia.gov/doc/fix_qeq_reax.html:
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
My param.qeq file contains
1 5.343 10.126 0.8563
2 5.343 10.126 0.8563
3 3.006 4.772 0.4174
However, upon running, I get the error message:
ERROR: Must use pair_style reax/c with fix qeq/reax (…/fix_qeq_reax.cpp:322)
I thought this was necessary only if the fix used reax/c as the last parameter instead of a filename?
LAMMPS is compiled with package USER-REAXC. I have tried to unsuccessfully figure out what is causing this error message. I can provide a minimal working example if necessary.
Thank you for the help!