AMBER Archive (2002)

Subject: Re: turning off ewald (fwd)

From: David A. Case (case_at_scripps.edu)
Date: Mon Aug 26 2002 - 20:12:29 CDT

On Mon, Aug 26, 2002, amber_at_heimdal.compchem.ucsf.edu wrote:
>
> and then at the bottom, it reportedly dies of an EWALD BOMB, because
> my nonbond list exceeds the MAXPR.

You will need to recompile sander with a bigger value for MAXPR. Since you
have effective an infinite cutoff, maxpr needs to be bigger than N(N-1)/2,
where N is the number of atoms.

PME is indeed off, as the message says:

>
> --------------------------------
> | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
> | *** cutoff > system size, list only builds once"
> --------------------------------
> 

-- 

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