AMBER: Performance of polarizable model simulations

From: Jones de Andrade <>
Date: Thu, 23 Aug 2007 01:17:52 -0300

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
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