AMBER Archive (2006)

Subject: Re: AMBER: (no subject)

From: David A. Case (case_at_scripps.edu)
Date: Sun Jul 09 2006 - 18:20:30 CDT


On Sun, Jul 09, 2006, Andrew Box wrote:
>
> Ewald PARAMETER RANGE CHECKING:
> parameter skinnb+cutoffnb: (nonbond list cut) has value 0.11000E+02
> This is outside the legal range
> Lower limit: 0.00000E+00 Upper limit: 0.10272E+02
> Check ew_legal.h

It sounds like you have a fairly small box (about 20.5 ?). The sum
of skinnb + cutoffnb cannot be more than half the box dimesion. You can
probably set skinnb = 1.0 and do fine. Using a smaller skinnb will have
a marginal impact on slowing down the simulation (by requiring more list
updates), but is no real problem. Depending on your job, using PMEMD might
also be an option.

....dac

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