Re: AMBER: cutoff in ANAL

From: David A. Case <>
Date: Thu, 28 Jul 2005 09:26:40 -0700

On Wed, Jul 27, 2005, Madjid Taghdir wrote:
> To calculate the interaction energy I used a large cutoff (30 oy higher) and
> get following ERROR:
> "Number of NB Res pairs = 4655826 exceeds max = 65524"

To incresae this, you need to change MAXINT in sizes.h, and recompile. You
may have to experiment a bit, but MAXINT will problably have to be set to
5 million or so...

....good luck...dac

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Received on Thu Jul 28 2005 - 17:53:00 PDT
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