VMD-L Mailing List
From: Eric Schibli (eschibli_at_sfu.ca)
Date: Tue Oct 27 2015 - 16:38:56 CDT
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,