VMD-L Mailing List

From: James Kress (jimkress_58_at_kressworks.org)
Date: Tue Oct 03 2017 - 16:48:11 CDT

Is there documentation specifying what functionality is required from the QC
program?

Jim

-----Original Message-----
From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of
John Stone
Sent: Tuesday, October 03, 2017 2:20 PM
To: Albert <mailmd2011_at_gmail.com>
Cc: vmd-l_at_ks.uiuc.edu
Subject: Re: vmd-l: a question about force field toolkit

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 

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