VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Jun 22 2018 - 11:21:01 CDT

You'll have to provide far more information about the structure
you're working with in order for anyone to be able to give you any
helpful comments or suggestions. You should provide enough information
that someone else is able to reproduce exactly what you were trying to do.
Without that sort of completeness of information, it's impossible
to say what might have caused the behavior you're seeing.

Best,
  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Jun 22, 2018 at 12:15:59PM -0400, dalpizar_at_fbio.uh.cu wrote:
> Dear VMD users/experts,
>
> I have been trying to use the Force field toolkit in VMD 1.9.4a12 to
> parameterize a new molecule. In the "Opt.Bonded" tab, when I tried
> to Guess Parameters to optimize, the program run but it never end
> and show the same in the console over and over:
>
> Angle in multiple rings
> Angle in multiple rings
> Angle in multiple rings
> Angle in multiple rings
> Angle in multiple rings
> Angle in multiple rings
> Angle in multiple rings
> ......
>
> I take more than 24 hours and still appear the same:
> Is there someone who knows what the problem is?
>
> Bests
>
> Daniel 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/