AMBER Archive (2009)

Subject: Re: [AMBER] Ewald error estimated

From: case (case_at_biomaps.rutgers.edu)
Date: Fri Sep 25 2009 - 10:15:31 CDT

On Fri, Sep 25, 2009, xuemeiwang1103 wrote:

> I want to konw the meaning of "Ewald error estimate: 0.1017E-03"

This is not a error in the usual sense. It is an estimate of the
uncertainties arising from finite grid resolution in the PME calculation.
You can ignore these messages.

> My heat1.in
> &cntrl
> imin=0,irest=0,ntx=1,
> nstlim=10000,dt=0.0002,
> ntc=2,ntf=2,
> ntt=0,

   Since you set ntt=0, you don't have any temperature regulation!

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