Skip to content

Does the XtbForce reassign atomic charges? #11

@kimjc95

Description

@kimjc95

Hello,

I have a quick question related to both OpenMM-XTB and OpenMM-ML.

I just want to make sure that partial charges and Lennard-Jones parameters of XTB or ML atoms are recalculated at each integration time step during the simulation of a mixed system.
I read that nonbonded interactions between XTB atoms and MM atoms are not excluded from the calculations, so I expect that those parameters are constantly updated during the course of simulation.

If so, is there any way to alter its update frequency?

Sorry for asking a trivial question..

P.S. also sorry for posting a comment at the unrelated issues. I have erased that comment.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions