Hello Everyone
I'm seeking some information on how COMPASS II in Forcite assigns charges to a system when the option is selected as "force field assigned".
My questions are
1. Does COMPASS II automatically assigns and equilibrates the charges throughout the system to make the net-charge of the system zero? (Like how QEq does it)
2. Do I have to use QEq prior to running MD in Forcite to obtain a net-charge of zero?
Thanks
I'm seeking some information on how COMPASS II in Forcite assigns charges to a system when the option is selected as "force field assigned".
My questions are
1. Does COMPASS II automatically assigns and equilibrates the charges throughout the system to make the net-charge of the system zero? (Like how QEq does it)
2. Do I have to use QEq prior to running MD in Forcite to obtain a net-charge of zero?
Thanks