VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Mon Aug 17 2020 - 12:17:12 CDT

Hi Faisal,

Try using one of the latest alpha builds of VMD 1.9.4, which includes many fixes. If you are stuck on Windows, you can still extract the FFTK and QMTool plugins and copy them over to your plugins directory.

Best,
JC

> On Aug 17, 2020, at 11:08 AM, Faisal, H M Nasrullah <hmnasrullah.faisal_at_ndsu.edu> wrote:
>
> Hi all,
>
> I have been trying to derive the CHARMm parameters for a ligand using fftk. Everything went well before the Opt. bonded tab. In the input section after specifying all the input files, when I click on the guess button in 'parameters to optimize' section an error message showed up 'Couldn't read internal coordinate table'. However. if I click the import (instead of guess) and try running the optimization the same error message again showed up. My hessian log file is Ok and the linear angle concerns are automatically taken care of by VMD 1.9.3. In the tkconsole following lines are generated during the error
>
> Reading internal coordinates from 'Initial Parameters'.
> No 'Initial Parameters' section found!
> No 'NMA in internal coordinates' section found!
> Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
>
> I need some sort of expert advice.
>
> Thanks in advance. It's really urgent.
>
> Faisal