VMD-L Mailing List

From: Hamish Swanson (hamish.swanson_at_strath.ac.uk)
Date: Mon Dec 20 2021 - 03:58:35 CST

Hi there,

I am using the Opt. Torsions plugin in force field tool kit (ffTK). The optimisation runs ok, and I obtain an 'orig' dihedral function, however when I attempt to plot this (e.g., Plot Selected) the following error is returned:

Error: too many nested evaluations (infinite loop?)

Does anyone have any suggestions as to what might be causing this? I have used ffTK many times now without coming across this issue and am unsure how to remedy it. Upon closing VMD and attempting the same procedure (and on other molecules) the same problem arises. Any suggestions would be greatly appreciated.

Thanks,
Hamish Swanson

PhD Student
The University of Strathclyde
Glasgow