VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Mon Jul 05 2021 - 10:25:16 CDT

Hi Hamish,

Anymore, I nearly always find that errors of this nature reflect something wrong with the inputs. Try scaling back the problem to figure out which entry is causing the issue, e.g., fit just one dihedral at a time.

Best,
JC

On Jul 5, 2021, at 6:49 AM, Hamish Swanson <hamish.swanson_at_strath.ac.uk<mailto:hamish.swanson_at_strath.ac.uk>> wrote:

Hi there,

I am in the process of optimising specific dihedrals using force field toolkit using vmd version 1.9.4.

The input QM torsion are okay and the initial optimisation in the Opt. Torsions tab appears to work (e.g., all frames of Calculating relaxed MME stage are completed and terminal reads: 'Finished with coordinate file namd-temp.dcd.')

However, at this point, prior to the refinement step, I get an error message: can't read "kList": no such variable. What does this mean and how might it be remedied? Thanks.

Best Wishes,
Hamish Swanson