VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue May 18 2010 - 12:36:24 CDT

Hi,
  You have to either obtain or create the missing CHARMM force field
parameters for the residue(s) that didn't map to any existing
CHARMM parameters. You can get a few ideas about this issue here:
  http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/linux/forcefield-html-linux/

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Tue, May 18, 2010 at 10:09:57AM +1000, Hao Sun wrote:
> Dear all,
>
>
>
> I am in the trouble of adding water box to my compound using the VMD in
> windows system.
>
>
>
> First, I load mycompound.pdb file in VMD. Then, I use automatic PSF
> builder in extensions to generate mycompound.psf. When I go to step3:
> segments identified and click "create chains", a window jumps out saying
> "autopsf has detected 1 unparametrized components". What should I do next?
>
>
>
> Thank you for your kind help.
>
>
>
> With best regards.
>
>
>
> Yours sincerely,
>
>
>
> Hao Sun
>
> 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078