VMD-L Mailing List

From: Tim Lo (timlo_at_connect.hku.hk)
Date: Fri Jul 21 2017 - 20:19:32 CDT

Hi,

It is likely that in the Charge Constraints section, your initial charge
is 0 or out of the range defined by the low bound and high bound. Please
note that the initial charge cannot be 0 and it should be within the
range defined by the low bound and high bound. If the problem persists,
you can provide more details to see if anyone can help.

Regards,

Tim

Research Associate

The University of Hong Kong

On 17/7/2017 14:10, sesha surya vara prasad reddy karri wrote:
>
> hi all,
>
> I am developing force field for a simple organic molecule by using
> force field toolkit (fftk) in vmd. but i am facing an error in opt.
> charges.
>
> *Error: /domain error: argument not/*/*in valid**/r/ange.*/
>