Electric fields

[Giuseppe Cassone]

Dear MBX Developers,

since MBX is now officially distributed as a package within the latest release of LAMMPS, does this imply that it is possible to apply external electric fields on

e.g., MB-pol water?

Many thanks in advance and best wishes,

Giuseppe Cassone 

[Henry Agnew]

Dear Giuseppe,

        Hello again! I may need more information from you about your question before I can answer fully.

If you are asking about external point charges influencing MB-pol, this is something we have supported for a while using the `dp1` monomer type and `coul/exclude`. We have a MOF example, where the charges are passed into MBX and computed using MBX's internal electrostatics. https://github.com/lammps/lammps/blob/develop/examples/PACKAGES/mbx/mof_ff_lammps%2B1_h2o_mbx/in.mbx_mof_1h2o

If you are instead asking about `fix efield`, I see a coworker proposed an alternative method to `efield` using `mbx.json` instead, but we haven't yet merged that code in. Since MB-pol is a polarizable model, we need to use this alternative approach in order to properly solve the electrostatic induction caused by this external field. If this is something you would like to help us test, please let us know!

If you are instead following up on your previous question about the ELECTRODE package, this is something we are looking into but have not actively started development on it. As we make progress, I will provide updates on your GitHub issue: https://github.com/paesanilab/MBX/issues/89

Hopefully this answers your question, and if not please provide more information so that I can answer more precisely.

Best Regards,

- The MBX Team

[Giuseppe Cassone]

Dear Henry,

many thanks for your reply. I'm indeed interested in the "fix efield" implementation of the field. I'm certainly interested in helping you

in the testing process. Feel free to contact me separately if needed.

Best wishes,

Giuseppe

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