AMBER Archive (2005)

Subject: Re: AMBER: cutoff in ANAL

• Previous message: Kara Di Giorgio: "AMBER: Fatal Error on loading a pdb in xLeap"
• In reply to: Madjid Taghdir: "AMBER: cutoff in ANAL"
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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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• Previous message: Kara Di Giorgio: "AMBER: Fatal Error on loading a pdb in xLeap"
• In reply to: Madjid Taghdir: "AMBER: cutoff in ANAL"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]