CCL: QM/MM computational cost?
- From: Guilherme Menegon Arantes <garantes..:..iq.usp.br>
- Subject: CCL: QM/MM computational cost?
- Date: Thu, 18 May 2006 16:10:41 -0300
Sent to CCL by: Guilherme Menegon Arantes [garantes],[iq.usp.br]
On Thu, May 18, 2006 at 01:21:47PM -0400, Ross Walker ross]|[rosswalker.co.uk
> Sent to CCL by: "Ross Walker" [ross|*|rosswalker.co.uk]
> before it even starts to become expensive. Plus you can do a simulation
> a full treatment of electrostatics and periodic boundaries for both the QM
> and MM regions using PME. Without a PME treatment you will need to use an
> infinite (i.e. no) cutoff and probably add an implicit solvent treatment
> the gas phase region of your system to get meaningful results. Using a cut
> off with gas phase / water cap simulations introduces serious artefacts
> your simulation and can completely invalidate your results. Hence often it
> can be quicker to do a full PME treatment than to run the gas phase
> non-periodic simulation.
I would appreciate if you could point me to any references showing this
In my experience, properties (say, PMF) calculated in QM/MM simulations
with some truncation schemes, in particularly atom-based force-switching,
with reasonable cut-off radius, are equivalent to the properties
obtained without any truncation.
Dr. Guilherme Menegon Arantes Sao Paulo, Brasil
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