Re: AMBER: (no subject)

From: David A. Case <case.scripps.edu>
Date: Sun, 9 Jul 2006 16:20:30 -0700

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jul 12 2006 - 06:07:08 PDT
Custom Search