VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Oct 03 2017 - 13:20:16 CDT

Hi,
  At present, the ffTK plugin only supports Gaussian. As you can
most likely guess, support for other QM packages is a highly requested
future development, but it requires that comparable features are available
in the other QM tool. GAMESS lacks the required functionality at present.
My understanding is that ORCA developers were/are planning to develop
the required functionality, but I don't have an current status update
there at this time. Perhaps Chris or JC might comment further.

Best,
  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Oct 03, 2017 at 07:47:03PM +0200, Albert wrote:
> Hello,
>
> I am trying to use the Forcefield Toolkit in VMD to parameterize my
> ligand which cannot find a good parameters in ParamChen Webiste or
> CGenFF. I noticed that it requests the log file from Gaussian QM
> calculation. I don't have a license of Gaussian, could the developer
> also provide an alternative QM tool such as ORCA or GAMESS?
>
> Thank you very much.
>
> Regards
>
> Albert 

-- 
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/