AMBER Archive (2005)

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

From: Kateryna Miroshnychenko (kateryna_mirosh_at_ire.kharkov.ua)
Date: Tue Mar 29 2005 - 07:54:14 CST


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_at_ire.kharkov.ua

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