You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: