Charge Transfer

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1

Hi,

I’m trying to study charge transfer in LAMMPS, is there a fix that simulates charge transfer in LAMMPS when I have two atoms of opposite charge?

​I’m a new user and any help would be greatly appreciated

Thanks

boddapar

2

Yes, there are three:

fix qeq/reax for ReaxFF (reax/c)
fix qeq/comb for COMB and COMB3 (comb and comb3)
fix qeq/variant for all other styles with charges defined (http://lammps.sandia.gov/doc/fix_qeq.html)

Ray