AMBER: Are the constant pH simulations with explicit water possible?

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From: Kateryna Miroshnychenko <kateryna_mirosh.ire.kharkov.ua>
Date: Tue, 29 Mar 2005 16:54:14 +0300

Hi,
I'm going to perform constant pH simulations in AMBER8.
As far as I've understood this can only be done with implicit water
representation. Why couldn't I treat water explicitly?
Is that because unit cell must be neutralized? And why should it be
neutralized?

Best regards,
Kateryna mailto:kateryna_mirosh.ire.kharkov.ua

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Received on Tue Mar 29 2005 - 15:53:02 PST