AMBER Archive (2002)

Subject: Re: reorder water with nmropt

From: David A. Case (case_at_scripps.edu)
Date: Fri Aug 02 2002 - 11:01:22 CDT

On Fri, Aug 02, 2002, Peter Varnai wrote:
>
> Could someone tell me why ireorderwat=0 if nmropt.ne.0?

I'm pretty sure it was because we didn't take the time to write code to go
through the constraint list to make sure that none of the constraints involved
waters.

I'm also reasonably sure that (if you have no constraints with waters) that
you could turn this off, and allow reorderwat to take place.

..good luck...dac 

-- 

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