AMBER Archive (2004)

Subject: Re: AMBER: charge problem in minimization

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On Tue, Jul 06, 2004, yen li wrote:
>
> I have a problem in the minimization of a charged argenine dipeptide molecule (overall charge is +2 units). I am using AMBER7 and the distance dependent dielectric for the simulation. The input file is given as below
>
> ntr=0,dielc=4,cut=300,

Amber implements the "dielc=4" option by internally dividing all of the
charges by sqrt(dielc), which is 2 in this case. This can lead a misleading
output, perhaps. Try a run with dielc=1, to see what happens.

...dac

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• Next message: Mike: "AMBER: Problem with sander - Error on Open"
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