VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Tue Jul 27 2021 - 10:42:19 CDT

Hi Hamish,

Can you send me your files off-list so that I can try to reproduce the problem?

Best,
JC
________________________________
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