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Does the XtbForce reassign atomic charges? #11

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kimjc95 opened this issue Aug 19, 2024 · 0 comments
Open

Does the XtbForce reassign atomic charges? #11

kimjc95 opened this issue Aug 19, 2024 · 0 comments

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@kimjc95
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kimjc95 commented Aug 19, 2024

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.

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