Re: [AMBER] "The unperturbed charge of the unit is not integral": really nothing to care about?

From: David A Case <david.case.rutgers.edu>
Date: Mon, 19 Feb 2018 21:22:01 -0500

On Mon, Feb 19, 2018, Nikolay N. Kuzmich wrote:
>
> when checking the charge of a DNA model tleap reports error that the
> unperturbed charge
> of the unit is -64.172.

We would need to know details of how you constructed the DNA model: if you
have 5' and 3' units on the ends, the charge should be integral (and equal to
the number of phosphate groups.) You are right to be concerned, but
resolution depends on exactly what you did.

....dac


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Received on Mon Feb 19 2018 - 18:30:02 PST
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