Re: [AMBER] Water-slab at constant pressure

From: David A Case <>
Date: Tue, 19 Dec 2017 08:21:58 -0500

On Mon, Dec 18, 2017, jesus berlanga wrote:
> I have been trying to get a water slab using about 300 water molecules to
> stabilize using NPT=1 after equilibrating the system under NTB=1. But the
> problem I keep Running into is the water slab seems to expand and never
> reach a consistent density close to that of liquid water. If you have any
> suggestions or steps I need to follow. Using tip3 waters.

I think we would need to know many details. What is the density in the slab?
What are the box dimesions? (300 water molecules is about the minimum one
could have in Amber with a cubic box shape; not sure how you made a "slab")
What are the values of ntp and barostat? What is the temperature of your

This information may provide a clue; but probably we will need lots of details
to see what is going on.


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Received on Tue Dec 19 2017 - 05:30:05 PST
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