VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Oct 27 2015 - 17:10:11 CDT

Eric,

Yes. If you put focus on the VMD terminal and use “control+c”, that should stop the running ffTK process without affecting VMD.

Regards,
Christopher Mayne

> On Oct 27, 2015, at 4:38 PM, Eric Schibli <eschibli_at_sfu.ca> wrote:
>
> Apologies if this is an ignorant question, I'm new to FFTK.
>
> I was wondering if there is a way to abort a charge optimization run without closing FFTK. I have quite a large system, and I have put a lot of effort into setting up the charge groups, but neglected to give reasonable starting charges and it is clear the run will not converge. If possible I would like to stop the calculation attempt without closing VMD and needing to respecify the charge groups. Grateful for any help,
>
> Eric
>
>
>