VMD-L Mailing List

From: Paweł Kędzierski (pawel.kedzierski_at_pwr.edu.pl)
Date: Wed Jul 28 2021 - 06:05:27 CDT

Dear Hamish,

I experienced similar problem some time ago when my molecule was
actually two disconnected fragments, so I advice to check if you have a
single connected entity and no missing bonds in the PSF file.

HTH,

Paweł

> ------------------------------------------------------------------------
> *From:* owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of
> Hamish Swanson <hamish.swanson_at_strath.ac.uk>
> *Sent:* Thursday, July 22, 2021 10:30 AM
> *To:* vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
> *Subject:* vmd-l: FFTk GUI unresponsive
> Hi all,
>
> I am currently trying to optimise 3 specific angle parameters that I
> am developing for a small, charged molecule (23 atoms). To do this I
> am using FFTk with vmd version 1.9.4.
>
> I find that the GUI freezes with the status running and then remains
> unresponsive, this persists for extended periods (even overnight). My
> input files are okay, and I have been able to use this plugin before.
>
> Does anyone have any insight or ideas as to what might be the problem?
>
> Many Thanks,
> Hamish