Subject: ion concentration in protein simulation

From: Ioana Cozmuta <[email-masked]>
Date: Fri, 6 Dec 2002 18:30:51 -0800 (PST)

Hi,

I have a more general question and I've tried to look it up in the archive
but I could not really get something similar. So here it is:

My question relates to adding ions when simulating a large protein system.
The experiments were performed using an ionic solution with a 1M
concentration and with an applied electric field. I was wondering what is
the usual approach in this kind of simulations: to bring the ion
concentration close to the physiological number, for example?
Also the solution is one of KCl so when adding ions would it be required
to add in equal amounts both K+ and Cl-?

I would appreciate your advice.
Thank you in advance,
Ioana

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