Hi all.
I would like to make an direct question: How big is the performance loss
from a polarizable simulation to a non-polarizable one?
I would expect it to be a big hit on performance on usual implementations,
as running a whole PME to every iteration on the dipoles would be costly.
But the references on amber9 also points out that there is a "efficient" way
of doing it (still studing the paper).
The question is: how big are the gains, and the losses?
Thanks a lot to everybody in advance!
Sincerally yours,
Jones de Andrade
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Received on Sun Aug 26 2007 - 06:07:19 PDT
