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!
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 25 2009 - 08:30:02 PDT
