On Thu, Feb 21, 2013, Fabr?cio Bracht wrote:
> If one performs TI caculation using crgmask to remove the charge on a
> particular atom, does it makes any difference setting the crgmask if the
> atoms in the mask are treated by qm method. I mean, is DV/DL actually being
> computed relative to the difference between a charged atom and a non
> charged atom? Or is the qm part of the system indifferent to such a tool?
crgmask removes the molecular mechanics charge on the atoms involved. It is
basically a convenience, to make a certain type of classical TI calculation
easier. It shouldn't(tm) have any effect on a atom that is part of QM/MM, but
proceed at your own risk, since this combination was never anticipated or
tested very much. You will probably have to grok the code if you really need
an answer to your question other than: "don't do that!".
...dac
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Received on Thu Feb 21 2013 - 10:00:02 PST
