AMBER Archive (2002)

Subject: Re: building general solvent boxes with leap

From: David A. Case (case_at_scripps.edu)
Date: Wed Jul 17 2002 - 15:14:40 CDT

On Wed, Jul 17, 2002, Xavier Deupi wrote:
>
> In the "old" edit program, you could build general solvent boxes using the
> GEN control word.
> Within this option you were able to set the starting density of your box
> with the keyword SCALE.
>
> a) Is there any way to do that with the leap SolvateBox option?

No. Suggested patches are welcome. I think the view of the current
developers is that the poor intial density is not a serious problem: it
can be removed with a fairly short constant pressure equilibration (which is
needed anyway for other purposes). But we are certainly willing to consider
good ideas for getting a better initial set of coordinates.

..regards...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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