VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Jan 11 2012 - 21:26:28 CST

On Jan 11, 2012, at 10:22 PM, "Sheng, Zi-Zhang"
<zi-zhang.sheng_at_sdstate.edu> wrote:

>
> Dear all,
>
> when i use autopsf to generate psf file( also adding solvate and ions), it reports that:
>
> Autoionize) System net charge after adding ions: 1.7713755369186401e-6e.
>
> will this be ok for simulation?

How large is 1.77e-6 relative to the degree of accuracy with which
charges are specified in the topology file?

Axel

>
> Thank you.
>
> zizhang sheng