AMBER Archive (2008)

Subject: Re: AMBER: questions about run MD at different pH

From: Taufik Al-Sarraj (taufik.alsarraj_at_utoronto.ca)
Date: Tue Apr 15 2008 - 15:06:39 CDT

yes actually that i what i meant. and now i realize the comment is not
related to AMBER. nonetheless can AMBER9 calculate pH?

David A. Case wrote:
> On Tue, Apr 15, 2008, Taufik Al-Sarraj wrote:
>
>> I am curious about the last comment in this communication, how is pH
>> calculated in AMBER9?
>
> By the "last comment" do you mean this?
>
>>> [** Note that if you had one H+ and one OH- ion, you would need about 50
>>> million water molecules to construct a solution with pH=7.]
>
> If so, this has nothing to do with Amber (version 9 or otherwise). But I
> probably don't understand your question.
>
> ...dac
>
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