Re: AMBER: Protein rotating out of box

From: David A. Case <>
Date: Tue, 8 Apr 2008 18:54:29 -0700

On Wed, Apr 02, 2008, Lars Skjærven wrote:
> By the way, sleap does not like the closeness parameter:

Just a note that we haven't forgotten about this, and will get it resolved
soon (promises, promises....)

Thanks for the report.

The original problem (that the solute stays outside the box) was looked at a
bit by Tom Cheatham, but he may not have used a big enough solute.(?)

> > When I reduce the size of the same protein by 50%, it solvates as expected.

Understood. As soon as some people recover from getting Amber10 out the door,
we will try to track this down.


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Received on Fri Apr 18 2008 - 21:18:02 PDT
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