[AMBER] Restraining counterions?

From: Francesco Pietra <chiendarret.gmail.com>
Date: Tue, 28 Apr 2009 18:32:18 +0100

Hi:
A small doubt. During the restrained preliminary procedures (density
equilibration, heating) with a protein in a hydrated lipidic membrane,
and an extra layer of water, are Na+ counterions (added to neutralize
the protein charges) to be treated as WAT, i.e. never restrained? Some
Na+ are inside the hydrated lipidic layer, others in the surrounding
water layer (positioned by leap'd "addions").

thanks
francesco pietra

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Received on Wed May 20 2009 - 13:14:42 PDT
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