Dear Prof. Stan,
I want to simulate the process of heterogeneous nucleation (containing ions
(40 na+)) of supersaturated water vapor, and PPPM isused to compute the long-range coulombic interactions. Thus, net charge of
my system is not zero, there is a warning in lammps:system is not charge neutral, net charge=40.
let me reiterate. no serious reviewer will accept a simulation of such
a system as a serious study.
the implicit neutralization will at best be considered acceptable for
simulations with a net charge <= +/- 1.
in your specific situation of studying a rare event, i suggest you
spend some time to explore the *vast* body of published work
concerning simulation of rare events and the associated free energy
differences. LAMMPS supports several of the associated methods. a
brute force and unphysical model like yours is never a good choice and
no statement like what you have been repeatedly fishing for, will help
you to justify it. semantics and specific wording of the documentation
are no replacement for understanding and accepting the reality of the
physics. what does it help, if somebody here say, :"yes, this is the
proper correction energy". reviewers don't care unless you can provide
*conclusive* proof. and that requires that *you* can justify it and
not just quote some random statement from some random person on a
mailing list.
axel.