VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Wed Dec 28 2016 - 16:52:28 CST

Hi Ernest,

Please place a set of files somewhere with instructions on how to reproduce the error and let me know how to get them. Try to keep it to as minimal a set as possible.

Best,
JC

> On Dec 26, 2016, at 10:31 PM, Ern Ong <Ern.Ong_at_student.adfa.edu.au> wrote:
>
> Hi all,
>
> I tried to perform charge optimization with ffTK and encountered with this error when using the simulated annealing (complex) method. The error is stated as “ffTK has halted on error. The optimizer has returned an empty result, indicating an abnormal termination”. However, it works fine with downhill (simplex) method without having any error. May I know the reasons behind it? I tried to search the archives but it seems that the problem has not been raised.
>
> Thank you.
>
>
> Best Regards,
>
> Ernest
>
> PhD candidate in Mechanical Engineering
> School of Engineering and Information Technology (SEIT) University of New South Wales, Australia.