AMBER Archive (2000)

Subject: Re: gibbs output

From: jim caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Tue Oct 10 2000 - 17:37:28 CDT

18.2223 = 1, in the world of Amber units (kcal/mole).
The rest is just roundoff.

jim

On Tue, 10 Oct 2000, Marcela Madrid wrote:

> Hi
> I would like to check if my T.I. using GIbbs is correct.
> I have a system with unpertubed charge =0, and perturbed charge =1,
> this is what POUT tells me:
>
> Sum of of charges from parm topology file = 0.000002
>
> Sum of of charges from parm topology file = 18.222302
>
> I do not understand where the second line comes from.
>
> I prepared the perturbed prtmop with xleap and it told me that the
> unpertubed charges are 0 and perturbed ones 1, after that I saved
> as saveAmberPArmPert and that is the topology file that I am using with gibbs.
> thank you, Marcela
>

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