Hi,

I would like to run a Discover NPT simulation to calculate the density of polymer fragments (periodic system, only C-H-O atoms, box size 5nm x 5nm, etc).

In the Disover Setup menu, Non-Bond tab, I have chosen Group Based as my Summation method. Since group based summation requires specification of charge groups (according to the Materials Studio help files - Selecting a summation method article), do I need to select "Yes" in the Discover Setup menu >> Automation tab >> Calculate charge groups menu box? If I don't will my simulation be wrong?

In general, is there any pre-requisite to using the group based summation method in Materials Studio? I've got version 4.3.0.

Best regards,

M.A.Mohammad.