AMBER Archive (2005)

Subject: Re: AMBER: rounding in xleap when using saveoff command...

From: David A. Case (case_at_scripps.edu)
Date: Wed Nov 02 2005 - 10:50:41 CST

On Fri, Oct 28, 2005, Ilyas Yildirim wrote:
>
> The problem is when I check out the total charge of the structures. When I
> use the "charge" command in xleap for these .lib filed structures, I am
> getting the following results:
>
> > charge RC3
> Total unperturbed charge: -0.6805
> Total perturbed charge: -0.6806
> > charge RC
> Total unperturbed charge: -1.0000
> Total perturbed charge: -1.0001

Sounds like a bug to me...we'll get Wei to check it out.

[But I thought you were using Amber 9 for your free energy calculations(?).
I hope you will, if possible, since that will help us find any problems
that may exist.]

...dac

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