AMBER Archive (2005)

Subject: Re: AMBER: ew_legal.h

From: David A. Case (case_at_scripps.edu)
Date: Mon Nov 14 2005 - 23:41:54 CST

On Mon, Nov 14, 2005, Yam wrote:
>
> Hello. I encounter this problem when I tried to run MD
> in vacuo.
>
> Ewald PARAMETER RANGE CHECKING:
> parameter alpha: (unit cell angle) has value
> 0.16503-263

We need more information about how you set things up. There are several
examples of vacuum calculations in the Amber test suite, especially
in $AMBERHOME/test/nonper. You might see what the differences are between
those runs and the ones you are trying.

...dac

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