AMBER Archive (2004)

Subject: Re: AMBER: Box range in vacuum when restart MD

From: David A. Case (case_at_scripps.edu)
Date: Wed Jun 23 2004 - 11:06:29 CDT

On Wed, Jun 23, 2004, scopio wrote:
>
> to let Sander read X and V informatin via ntx=7. But I got error
> messages as follows:
> -----------
> Ewald PARAMETER RANGE CHECKING:
> parameter alpha: (unit cell angle) has value -0.97091E+00
> This is outside the legal range
> Lower limit: 0.30000E+02 Upper limit: 0.15000E+03
> Check ew_legal.h
> -----------
>
> While use ntx=5 is OK.

If ntb=0, please do not use ntx=7. As it says in:

   http://amber.scripps.edu/doc8/errata.html

"Don't set ntx to 7 if you have a non-periodic system; better yet, don't set
ntx to 7 under any circumstances"

...dac

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