VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Tue Feb 20 2018 - 01:20:50 CST

It’s hard to suggest anything without any clue as to what’s happening. Use “write a runscript” first to share what you input. Then do “write a debugging log” and see if anything is output to that.

Best,
JC

> On Feb 16, 2018, at 7:05 AM, Gabi Heller <gthh3_at_cam.ac.uk> wrote:
>
> Hi FFTK users,
>
> I seem to be having issues with Optimizing Bond and Angle Parameters (step 5.2) using FFTK. It seems that the program is running continuously for a very long time ("Status: Running.." on the GUI), without writing or updating any files after the initial ones have been created. I do not have any error messages.
>
> I am using vmd 1.9.4 with namd 2.12. To test whether the issue was with my fragment or the software itself I repeated step 5.2 of the ethanol tutorial (using the prepared input files), which also runs continuously for a very long time without seemingly doing anything...
>
> Is this normal? Do you have any suggestions?
>
> Thank you very much!
>
> All the best,
> Gabi
>