Dear all
Could all atoms zero partial atomic charge be an option for charge equilibration (QEq) method as implemented in LAMMPS?
http://lammps.sandia.gov/doc/fix_qeq_reax.html
Your question is not clear. What do you want, to set all atomic charges zero?
That depends on the molecule you want to simulate. I can imagine that for a system consisting of one type of atom (like e.g. the nanotube consisting of C atoms) QEq equilibration can give 0.0 partial charge on all atoms.
Other than that (and similar, one-element systems) it's most likely an error.
If you are going to set all charges to 0, why would you need Qeq. Am i missing something?
A potential with no coulombic part will already neglect your partial charges so they will mean nothing.
For another way please see;
http://lammps.sandia.gov/doc/set.html
Ok friend, let me clarify my question
I set all atoms initial atomic chatges to zero and used qeq method, is it ok or somthing?
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