Hello,
I am interesting in simulating constant chemical potential simulations of ionic systems using pair_style coul/long. These systems consist of ions and a charged colloidal particle in implicit solvent. In principle, such systems can be simulated using fix nvt and fix gcmc by defining ion pairs (e.g Na Cl) as a “molecule” with no bonds in the data file and attempting exchanges of said “molecule” at periodic intervals, thus preserving charge neutrality. However, I notice that the fix gcmc documentation states “Long-range interactions due to a kspace_style command are not included.” Is there a fundamental reason why kspace styles are not included in fix gcmc?
Thank you in advance,
Dan
Hello,
I am interesting in simulating constant chemical potential simulations of
ionic systems using pair_style coul/long. These systems consist of ions and
a charged colloidal particle in implicit solvent. In principle, such
systems can be simulated using fix nvt and fix gcmc by defining ion pairs
(e.g Na Cl) as a "molecule" with no bonds in the data file and attempting
exchanges of said "molecule" at periodic intervals, thus preserving charge
neutrality. However, I notice that the fix gcmc documentation states
"Long-range interactions due to a kspace_style command are not included."
Is there a fundamental reason why kspace styles are not included in fix
gcmc?
as can be easily seen from the source code, the energy function in fix
gcmc loops over all (local) atoms via the "single" function. that
excludes all manybody contributions, be it manybody pair styles, be it
long-range electrostatics.
axel.
The main reason that fix GCMC does not have a long-range force capability is because it would be fairly difficult to implement correctly and no one has yet taken on the challenge. Please let me know if you or anyone else is interested in working on this.
Paul