Re: [gmx-users] System has non-zero total charge: -8.000001e+00

2010-02-25 Thread Tamas Horvath
You should always neutralise your sysem.

On Thu, Feb 25, 2010 at 1:42 PM, MaurĂ­cio Menegatti Rigo <
mauriciomr1...@gmail.com> wrote:

> IS this a problem?
>
> *System has non-zero total charge: -8.01e+00*
>
> If yes, can I fix that changing COulomb cutt-off to PME electrostatics?
>
> THanks!!
>
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Re: [gmx-users] System has non-zero total charge: -8.000001e+00

2010-02-25 Thread Justin A. Lemkul



MaurĂ­cio Menegatti Rigo wrote:

IS this a problem?

/System has non-zero total charge: -8.01e+00/

If yes, can I fix that changing COulomb cutt-off to PME electrostatics?


You need to add counterions to your system.  Consult some basic tutorial 
material, as well as the manual entry for genion.


-Justin



THanks!!



--


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin


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