Re: [AMBER] problems with "explicit solvent"

From: David A Case <>
Date: Tue, 19 May 2015 21:19:17 -0400

On Tue, May 19, 2015, Investigador Química wrote:

> I have a problem when running heating the system with explicit solvent
> (solvent box 2016 WAT 18,774 x 18,774 x 18,774) increases its size: water
> molecules separates and the box increases too much.
> I want the box doesn't increase its size.

This sounds like it might be an imaging problem. Are you saying that the
water molecules separate and box size increases based on a visualization?
If so, be sure to use the autoimage command in cpptraj first.

If this is not the problem, we would need more information. How many waters
are in your box? (For the size you report, there should be about 220 waters.)
What is the box dimension before and after heating? What values of ntb and
ntp did you use?


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Received on Tue May 19 2015 - 18:30:03 PDT
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