Skip to content

Force on external point charge or external electric field by electron density? #488

@chen850512337

Description

@chen850512337

Is your feature request related to a problem? Please describe.
I am trying to write a QM/MM interface of xtb and charmm MD package, but I cannot find a proper way to calculated the force on MM point charge.

Describe the solution you'd like
If the force on MM point charge is given directly is better.
Another way is to give the electric field on each point charge site, so the force can be calculated easily.
Hope this can be in the C API.

Describe alternatives you've considered
Using the cube file to calculate the force on each point can also work, I just want to know if there is a better way to go.

Metadata

Metadata

Assignees

No one assigned

    Labels

    C-APIConcerns the ISO-C layerenhancementNew feature or request

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions