Re: [AMBER] Mistake in water density

From: David A Case <>
Date: Tue, 3 Jun 2014 08:14:20 -0400

On Mon, Jun 02, 2014, Vu Truong wrote:
> I'm running a system of water box onto CeF3 crystal in which CeF3 is fixed
> and water is moved. I have tried to run npt and check density of water but
> the resulst showed density is about 2.4. Could any one help to explain
> where should the mistake come from?

First, NPT calculations, and pressures in general, will not be correct if
certain atoms are fixed.

Second, there is not enough information here for anyone to be of much help.
We don't know how you "check[ed] the density of water". What is the ratio of
the number of water molecules to the number of CeF3 molecules? How do you
know what the correct density is (either of the entire system, or of the water
only, which would have to be defined in some manner)?


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Received on Tue Jun 03 2014 - 05:30:04 PDT
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