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.
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.