Inserting anions into a LAMMPS datafile

LAMMPS LAMMPS General Discussion
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Hello Axel,

Thanks for the clarifications and suggestions for proceeding with the insertion. I still have a few questions regarding these suggestions. I am trying to implement this method:

  1. temporarily change your pair style to “soft” and ignore that there are overlaps and just add the anions anyway, but do not compute regular OPLS forces at first.
  • When you say this do you mean that I need to use fix gcmc to add the anions anyway?
  • Also, when you say that I shouldn’t compute any OPLS forces does it mean that I need to rewrite all my pair_coeff temporarily?
  • If I were to implement fix gcmc for insertion, I have been trying to follow the example given in examples/mc but I am unable to replicate it for my system. I have never used fix gcmc before so I might be doing it wrong.
    I am attaching the files that I have used for my attempt
    PhnRvTjN-Anions.zip (1.2 MB)

In this the run.*.lmp is my central input script file.

I have another idea that I got from another thread here: [lammps-users] difficulty using molecule command to add a molecule

Here it looks like the user Amalie was adding the molecules simply to a region by using the create_atoms command.

  1. So, I am wondering if I could purposefully leave out voids while creating my lammpsdata file using moltemplate. I can mark these void regions using the region command and then use the create_atoms command as implemented in this thread. I know this can be a tedious attempt but it certainly feels less intimidating than having to mess up my pair_coeff definitions.

Could you please shed more light on my approach. I seem to have a hard time trying to get this thing to work.

Thank you,
Phani