[gmx-users] Re: Largest charge group radii for Van der Waals; Largest

[Tom]

Thanks for all the replies about my question!

Justin: you might be right. I continued a simulation after manual re-assembling
two objects from two simulations. For one object, part of the molecule split
accross PBC. I combine this object with the other one.

Is there any way to solve this to avoid any mistake for the continued
simulation?

Tom


>It is also possible that the charge group is split across PBC, causing it to be
>broken.  In this case, nothing is wrong.  Using a plain cutoff, however,
>generally is very wrong...

>-Justin